Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8500. 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 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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-06 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: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.074923518425 1.247427283589 2.765147479214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.074923518425 1.247427283589 2.765147479214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.074923518425 1.247427283589 2.765147479214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.074923518425 1.247427283589 2.765147479214 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.814857371238 2.557825605552 0.647080068514 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.814857371238 2.557825605552 0.647080068514 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.814857371238 2.557825605552 0.647080068514 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.814857371238 2.557825605552 0.647080068514 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.998760767861 -2.591912467284 0.522671838281 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.998760767861 -2.591912467284 0.522671838281 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.998760767861 -2.591912467284 0.522671838281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.998760767861 -2.591912467284 0.522671838281 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.156971140011 -1.444429026670 2.688766638649 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.156971140011 -1.444429026670 2.688766638649 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.156971140011 -1.444429026670 2.688766638649 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.156971140011 -1.444429026670 2.688766638649 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.105365686564 2.179020875973 4.314823063665 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.105365686564 2.179020875973 4.314823063665 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.237978222300 -2.515691921378 4.179609379405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.237978222300 -2.515691921378 4.179609379405 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.194501485743 1.359556501395 -1.774067288558 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.194501485743 1.359556501395 -1.774067288558 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.194501485743 1.359556501395 -1.774067288558 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.194501485743 1.359556501395 -1.774067288558 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.533299269203 2.795100061630 -3.044949686898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.533299269203 2.795100061630 -3.044949686898 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.187887936782 -1.251978875085 -1.877123503215 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.187887936782 -1.251978875085 -1.877123503215 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.187887936782 -1.251978875085 -1.877123503215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.187887936782 -1.251978875085 -1.877123503215 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.437043308248 -2.608617186936 -3.176472736021 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.437043308248 -2.608617186936 -3.176472736021 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.749429920324 -4.615179829782 0.239655114263 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.749429920324 -4.615179829782 0.239655114263 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.476744174536 4.585773930465 0.504766683172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.476744174536 4.585773930465 0.504766683172 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.969677326164 -1.362540164869 -1.128516054576 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.969677326164 -1.362540164869 -1.128516054576 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.969677326164 -1.362540164869 -1.128516054576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.969677326164 -1.362540164869 -1.128516054576 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.819700975666 -2.029010638858 -3.103756074427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.819700975666 -2.029010638858 -3.103756074427 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.849193143884 -2.024672210394 -0.462691838642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.849193143884 -2.024672210394 -0.462691838642 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.891694546834 1.548548942477 -1.031370903263 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.891694546834 1.548548942477 -1.031370903263 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.891694546834 1.548548942477 -1.031370903263 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.891694546834 1.548548942477 -1.031370903263 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.754976789338 2.337390575994 -2.961338754149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.754976789338 2.337390575994 -2.961338754149 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.714235381130 2.262341622860 -0.268390197658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.714235381130 2.262341622860 -0.268390197658 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.269340195090 -2.212584857405 -0.524087150973 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.269340195090 -2.212584857405 -0.524087150973 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.269340195090 -2.212584857405 -0.524087150973 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.269340195090 -2.212584857405 -0.524087150973 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.324508030093 2.187066086953 -0.387866242684 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.324508030093 2.187066086953 -0.387866242684 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.324508030093 2.187066086953 -0.387866242684 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.324508030093 2.187066086953 -0.387866242684 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.556018407964 -0.058618076706 0.600863036482 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.556018407964 -0.058618076706 0.600863036482 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.556018407964 -0.058618076706 0.600863036482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.556018407964 -0.058618076706 0.600863036482 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.520747771731 -0.062155273503 -0.061650379268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.520747771731 -0.062155273503 -0.061650379268 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.276609183356 -0.123428176852 2.655314706645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.276609183356 -0.123428176852 2.655314706645 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5034076040 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.66D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.479824795 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 4.11D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.90D-07 7.30D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.81D-10 2.66D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.94D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 388 with 72 vectors. 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16532 -19.16301 -10.28692 -10.23987 -10.23909 Alpha occ. eigenvalues -- -10.18786 -10.18755 -10.18638 -10.18487 -10.16904 Alpha occ. eigenvalues -- -10.16737 -1.08244 -0.99314 -0.83709 -0.75855 Alpha occ. eigenvalues -- -0.73789 -0.73584 -0.63949 -0.60958 -0.60635 Alpha occ. eigenvalues -- -0.58811 -0.52937 -0.50094 -0.49250 -0.47296 Alpha occ. eigenvalues -- -0.45600 -0.44346 -0.42552 -0.41238 -0.40166 Alpha occ. eigenvalues -- -0.39152 -0.38299 -0.35992 -0.35732 -0.34215 Alpha occ. eigenvalues -- -0.33210 -0.32525 -0.31881 -0.27336 -0.19887 Alpha occ. eigenvalues -- -0.18360 Alpha virt. eigenvalues -- 0.00089 0.02468 0.07684 0.10042 0.10558 Alpha virt. eigenvalues -- 0.11134 0.12802 0.13693 0.13938 0.14524 Alpha virt. eigenvalues -- 0.16487 0.17126 0.17748 0.18609 0.19335 Alpha virt. eigenvalues -- 0.20106 0.20799 0.24191 0.24488 0.24608 Alpha virt. eigenvalues -- 0.30428 0.32303 0.33065 0.36973 0.43705 Alpha virt. eigenvalues -- 0.46460 0.48779 0.49737 0.50562 0.52486 Alpha virt. eigenvalues -- 0.53682 0.53771 0.56476 0.56852 0.57925 Alpha virt. eigenvalues -- 0.58295 0.60765 0.65092 0.65377 0.66139 Alpha virt. eigenvalues -- 0.68984 0.70074 0.72364 0.74732 0.77229 Alpha virt. eigenvalues -- 0.77640 0.80322 0.81829 0.83455 0.83528 Alpha virt. eigenvalues -- 0.84707 0.85002 0.86390 0.86565 0.87894 Alpha virt. eigenvalues -- 0.88555 0.89480 0.89628 0.91032 0.93948 Alpha virt. eigenvalues -- 0.94299 0.95374 0.96572 0.97476 1.03064 Alpha virt. eigenvalues -- 1.06993 1.08214 1.12243 1.13963 1.15054 Alpha virt. eigenvalues -- 1.20369 1.21287 1.22995 1.24906 1.31738 Alpha virt. eigenvalues -- 1.35147 1.37548 1.41982 1.43196 1.45643 Alpha virt. eigenvalues -- 1.46840 1.47350 1.54251 1.57921 1.62353 Alpha virt. eigenvalues -- 1.65277 1.65750 1.71661 1.71780 1.76031 Alpha virt. eigenvalues -- 1.76233 1.78444 1.85461 1.87458 1.89188 Alpha virt. eigenvalues -- 1.90169 1.93616 1.95953 1.98629 1.98936 Alpha virt. eigenvalues -- 2.00998 2.02633 2.04310 2.07865 2.08264 Alpha virt. eigenvalues -- 2.11952 2.16196 2.16794 2.20711 2.23812 Alpha virt. eigenvalues -- 2.24403 2.28011 2.29349 2.31492 2.32674 Alpha virt. eigenvalues -- 2.36595 2.40806 2.41969 2.44191 2.46179 Alpha virt. eigenvalues -- 2.46758 2.50507 2.54859 2.60007 2.64521 Alpha virt. eigenvalues -- 2.66017 2.68630 2.69768 2.70463 2.73339 Alpha virt. eigenvalues -- 2.76165 2.84622 2.86767 2.87385 2.94641 Alpha virt. eigenvalues -- 3.13179 3.14843 4.01989 4.11616 4.15293 Alpha virt. eigenvalues -- 4.24220 4.28598 4.38774 4.42425 4.46224 Alpha virt. eigenvalues -- 4.51699 4.63791 4.87741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16532 -19.16301 -10.28692 -10.23987 -10.23909 1 1 C 1S -0.00002 0.00002 -0.00007 -0.00020 0.00010 2 2S -0.00007 0.00006 -0.00015 -0.00042 0.00037 3 2PX -0.00002 0.00006 -0.00009 -0.00003 -0.00002 4 2PY 0.00000 0.00002 0.00002 0.00003 0.00006 5 2PZ 0.00000 -0.00003 -0.00001 0.00020 -0.00009 6 3S 0.00075 -0.00063 0.00155 0.00049 -0.00129 7 3PX 0.00004 -0.00004 0.00008 0.00017 -0.00028 8 3PY -0.00020 0.00020 0.00026 -0.00084 0.00137 9 3PZ -0.00022 0.00024 -0.00042 -0.00016 -0.00006 10 4XX -0.00004 0.00007 -0.00011 -0.00020 0.00012 11 4YY -0.00002 0.00006 -0.00007 -0.00018 0.00010 12 4ZZ -0.00002 0.00004 -0.00005 -0.00014 0.00006 13 4XY -0.00002 0.00001 0.00002 -0.00008 0.00005 14 4XZ 0.00000 -0.00002 0.00003 -0.00008 0.00002 15 4YZ 0.00001 0.00000 -0.00001 -0.00003 -0.00003 16 2 C 1S 0.00000 -0.00001 0.00006 -0.00015 0.00015 17 2S 0.00002 -0.00010 0.00018 -0.00082 0.00077 18 2PX 0.00001 0.00007 0.00002 -0.00003 -0.00005 19 2PY 0.00001 -0.00001 -0.00004 0.00009 -0.00006 20 2PZ 0.00000 0.00002 0.00000 -0.00009 0.00011 21 3S -0.00031 0.00091 -0.00140 0.00348 -0.00339 22 3PX -0.00008 -0.00027 -0.00033 0.00156 -0.00104 23 3PY 0.00016 -0.00032 0.00068 -0.00077 0.00096 24 3PZ -0.00008 -0.00034 -0.00041 -0.00012 -0.00010 25 4XX -0.00001 0.00004 0.00004 -0.00006 0.00005 26 4YY -0.00001 0.00000 0.00004 -0.00027 0.00017 27 4ZZ 0.00001 0.00002 0.00006 -0.00017 0.00012 28 4XY 0.00001 0.00002 0.00004 -0.00015 0.00012 29 4XZ -0.00001 0.00001 -0.00003 -0.00015 0.00010 30 4YZ 0.00001 0.00002 0.00001 0.00002 -0.00003 31 3 C 1S -0.00001 0.00000 0.00004 0.00000 -0.00024 32 2S -0.00012 0.00001 0.00013 -0.00008 -0.00109 33 2PX 0.00006 0.00001 0.00003 -0.00005 -0.00003 34 2PY 0.00000 -0.00001 0.00003 -0.00001 -0.00011 35 2PZ 0.00002 0.00000 0.00001 0.00000 -0.00011 36 3S 0.00102 -0.00027 -0.00099 0.00023 0.00450 37 3PX -0.00017 -0.00007 -0.00029 0.00043 0.00162 38 3PY 0.00041 -0.00015 -0.00047 -0.00017 0.00111 39 3PZ -0.00026 -0.00006 -0.00037 -0.00012 0.00009 40 4XX 0.00004 -0.00001 0.00004 0.00001 -0.00009 41 4YY 0.00000 -0.00001 0.00004 -0.00008 -0.00032 42 4ZZ 0.00001 0.00001 0.00005 -0.00003 -0.00022 43 4XY -0.00002 -0.00001 -0.00003 0.00003 0.00019 44 4XZ 0.00001 -0.00001 -0.00003 -0.00005 -0.00014 45 4YZ -0.00002 -0.00001 -0.00001 0.00000 -0.00005 46 4 C 1S 0.00003 -0.00002 -0.00006 -0.00008 -0.00021 47 2S 0.00008 -0.00006 -0.00011 -0.00006 -0.00055 48 2PX 0.00006 -0.00002 -0.00009 -0.00004 -0.00002 49 2PY -0.00002 -0.00001 -0.00002 -0.00007 0.00000 50 2PZ -0.00004 0.00000 -0.00002 0.00009 0.00020 51 3S -0.00082 0.00064 0.00109 -0.00049 0.00136 52 3PX -0.00006 0.00005 0.00007 -0.00005 0.00046 53 3PY -0.00022 0.00020 -0.00027 -0.00028 0.00154 54 3PZ 0.00031 -0.00017 -0.00024 -0.00017 0.00000 55 4XX 0.00008 -0.00003 -0.00010 -0.00007 -0.00022 56 4YY 0.00006 -0.00002 -0.00006 -0.00007 -0.00019 57 4ZZ 0.00004 -0.00002 -0.00004 -0.00006 -0.00014 58 4XY -0.00001 0.00002 -0.00002 0.00003 0.00011 59 4XZ -0.00002 0.00000 0.00002 -0.00004 -0.00006 60 4YZ 0.00001 -0.00001 0.00001 0.00005 -0.00001 61 5 H 1S -0.00002 0.00003 -0.00004 0.00008 0.00003 62 2S 0.00001 -0.00003 -0.00025 -0.00004 -0.00004 63 6 H 1S 0.00004 -0.00001 -0.00003 0.00008 0.00002 64 2S -0.00004 0.00001 -0.00025 -0.00006 0.00000 65 7 C 1S 0.00000 0.00000 -0.00014 0.89715 -0.42597 66 2S 0.00008 0.00023 -0.00042 0.04481 -0.02216 67 2PX -0.00005 0.00027 0.00001 0.00038 -0.00015 68 2PY 0.00003 0.00015 0.00013 0.00016 0.00023 69 2PZ -0.00003 0.00017 0.00000 0.00074 -0.00041 70 3S 0.00006 -0.00206 0.00096 -0.01511 0.01724 71 3PX 0.00046 -0.00111 0.00069 -0.00005 0.00046 72 3PY -0.00001 -0.00073 -0.00053 0.00117 -0.00522 73 3PZ 0.00038 -0.00075 0.00073 -0.00234 0.00292 74 4XX -0.00004 0.00014 0.00007 -0.00803 0.00359 75 4YY -0.00011 0.00009 -0.00004 -0.00790 0.00327 76 4ZZ -0.00003 0.00006 -0.00006 -0.00802 0.00355 77 4XY 0.00002 0.00009 -0.00004 0.00003 0.00008 78 4XZ -0.00002 0.00008 0.00015 0.00020 -0.00009 79 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00002 80 8 H 1S 0.00007 0.00011 0.00006 -0.00024 0.00004 81 2S 0.00012 0.00010 0.00034 0.00165 0.00009 82 9 C 1S 0.00000 -0.00001 -0.00014 0.42548 0.89734 83 2S 0.00025 0.00008 -0.00041 0.02061 0.04538 84 2PX 0.00027 -0.00005 0.00001 0.00019 0.00035 85 2PY -0.00017 -0.00003 -0.00014 -0.00030 0.00000 86 2PZ 0.00017 -0.00003 -0.00001 0.00030 0.00082 87 3S -0.00204 0.00009 0.00091 0.00004 -0.02203 88 3PX -0.00107 0.00047 0.00077 0.00037 -0.00042 89 3PY 0.00085 0.00002 0.00054 0.00260 -0.00455 90 3PZ -0.00073 0.00037 0.00074 0.00049 -0.00391 91 4XX 0.00012 -0.00004 0.00006 -0.00396 -0.00788 92 4YY 0.00010 -0.00011 -0.00003 -0.00408 -0.00758 93 4ZZ 0.00005 -0.00003 -0.00006 -0.00398 -0.00787 94 4XY -0.00010 -0.00002 0.00003 -0.00009 0.00005 95 4XZ 0.00007 -0.00002 0.00016 0.00011 0.00020 96 4YZ -0.00007 -0.00003 -0.00001 0.00009 0.00006 97 10 H 1S 0.00011 0.00007 0.00006 -0.00017 -0.00020 98 2S 0.00011 0.00013 0.00040 0.00140 0.00088 99 11 H 1S 0.00001 0.00000 0.00001 -0.00004 -0.00014 100 2S 0.00005 -0.00003 -0.00013 -0.00013 -0.00024 101 12 H 1S 0.00000 0.00002 0.00002 -0.00014 0.00010 102 2S -0.00003 0.00003 -0.00017 -0.00021 0.00014 103 13 C 1S 0.00002 -0.00001 -0.00002 -0.00006 -0.00006 104 2S 0.00013 -0.00003 -0.00005 -0.00009 -0.00012 105 2PX 0.00001 -0.00001 -0.00002 -0.00008 -0.00017 106 2PY 0.00002 0.00002 -0.00004 -0.00004 0.00000 107 2PZ -0.00002 0.00000 0.00001 0.00006 0.00003 108 3S -0.00093 0.00030 0.00006 0.00044 -0.00031 109 3PX -0.00046 0.00017 0.00021 0.00022 0.00046 110 3PY -0.00004 0.00013 0.00013 0.00004 -0.00013 111 3PZ -0.00015 0.00002 0.00007 -0.00013 -0.00064 112 4XX 0.00000 -0.00001 0.00000 -0.00003 -0.00004 113 4YY 0.00002 0.00000 -0.00003 -0.00004 -0.00005 114 4ZZ 0.00002 0.00000 -0.00001 -0.00002 -0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00004 0.00000 116 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00002 117 4YZ 0.00001 0.00000 0.00001 0.00000 -0.00006 118 14 H 1S 0.00006 -0.00002 -0.00002 -0.00003 -0.00006 119 2S -0.00005 0.00001 0.00005 -0.00027 -0.00035 120 15 H 1S 0.00001 0.00000 0.00002 -0.00001 0.00004 121 2S -0.00009 0.00004 0.00008 0.00021 0.00052 122 16 C 1S -0.00001 0.00003 -0.00002 -0.00009 0.00002 123 2S -0.00003 0.00014 -0.00006 -0.00015 0.00007 124 2PX -0.00001 0.00001 -0.00001 -0.00018 0.00008 125 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 126 2PZ 0.00000 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0.01301 -0.00015 0.00171 -0.00114 0.00398 147 3PX -0.00037 0.00009 0.00058 -0.00013 -0.00081 148 3PY 0.00039 0.00009 -0.00014 -0.00075 0.00027 149 3PZ -0.00014 0.00002 0.00043 -0.00020 -0.00005 150 4XX -0.00819 0.00001 -0.00019 -0.00003 -0.00043 151 4YY -0.00827 -0.00004 -0.00050 0.00011 -0.00041 152 4ZZ -0.00819 0.00002 -0.00008 0.00005 -0.00034 153 4XY -0.00001 0.00001 -0.00018 0.00003 0.00018 154 4XZ -0.00004 -0.00002 -0.00018 -0.00015 -0.00041 155 4YZ -0.00001 0.00000 -0.00018 0.00002 0.00014 156 20 O 1S -0.00078 0.99272 -0.00008 -0.00009 0.00013 157 2S 0.00004 0.02573 -0.00008 -0.00015 0.00044 158 2PX 0.00000 -0.00024 -0.00008 0.00009 -0.00002 159 2PY 0.00001 -0.00086 0.00000 -0.00002 -0.00005 160 2PZ 0.00002 -0.00013 -0.00006 0.00006 0.00001 161 3S -0.00016 0.01299 0.00169 0.00201 -0.00387 162 3PX 0.00010 -0.00038 0.00060 -0.00074 0.00058 163 3PY -0.00010 -0.00037 0.00010 0.00037 0.00067 164 3PZ 0.00001 -0.00016 0.00043 -0.00024 -0.00002 165 4XX 0.00003 -0.00819 -0.00018 -0.00032 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-0.00149 0.00000 0.00178 0.00000 187 2S -0.00242 -0.00490 0.00000 0.00037 0.00000 188 23 H 1S -0.00142 0.00896 0.00000 0.00022 0.00002 189 2S -0.00284 0.00916 0.00000 0.00001 0.00001 186 187 188 189 186 22 H 1S 0.22327 187 2S 0.11472 0.16941 188 23 H 1S -0.00058 -0.01056 0.22318 189 2S -0.01039 -0.03867 0.11467 0.17363 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.70382 3 2PX 0.62851 4 2PY 0.74192 5 2PZ 0.71173 6 3S 0.50362 7 3PX 0.39577 8 3PY 0.20008 9 3PZ 0.22130 10 4XX -0.01760 11 4YY 0.00087 12 4ZZ 0.00163 13 4XY 0.00668 14 4XZ 0.00586 15 4YZ 0.01113 16 2 C 1S 1.99275 17 2S 0.70158 18 2PX 0.62810 19 2PY 0.72386 20 2PZ 0.68522 21 3S 0.58907 22 3PX 0.29567 23 3PY 0.25936 24 3PZ 0.27000 25 4XX -0.01295 26 4YY 0.01118 27 4ZZ -0.00723 28 4XY 0.00458 29 4XZ 0.00860 30 4YZ 0.00661 31 3 C 1S 1.99270 32 2S 0.70235 33 2PX 0.62561 34 2PY 0.72147 35 2PZ 0.69131 36 3S 0.58442 37 3PX 0.30954 38 3PY 0.25070 39 3PZ 0.26945 40 4XX -0.01406 41 4YY 0.01104 42 4ZZ -0.00669 43 4XY 0.00428 44 4XZ 0.00797 45 4YZ 0.00692 46 4 C 1S 1.99202 47 2S 0.70526 48 2PX 0.62515 49 2PY 0.74245 50 2PZ 0.71241 51 3S 0.50109 52 3PX 0.39111 53 3PY 0.20242 54 3PZ 0.22261 55 4XX -0.01781 56 4YY 0.00152 57 4ZZ 0.00098 58 4XY 0.00697 59 4XZ 0.00567 60 4YZ 0.01143 61 5 H 1S 0.53345 62 2S 0.34568 63 6 H 1S 0.53349 64 2S 0.34543 65 7 C 1S 1.99236 66 2S 0.70365 67 2PX 0.59532 68 2PY 0.75987 69 2PZ 0.64773 70 3S 0.49518 71 3PX 0.22946 72 3PY 0.17171 73 3PZ 0.28957 74 4XX -0.00440 75 4YY 0.00945 76 4ZZ -0.00845 77 4XY 0.01217 78 4XZ 0.01207 79 4YZ 0.01321 80 8 H 1S 0.53107 81 2S 0.30074 82 9 C 1S 1.99228 83 2S 0.70559 84 2PX 0.59782 85 2PY 0.75402 86 2PZ 0.65124 87 3S 0.48819 88 3PX 0.23210 89 3PY 0.16292 90 3PZ 0.29097 91 4XX -0.00489 92 4YY 0.00818 93 4ZZ -0.00827 94 4XY 0.01304 95 4XZ 0.01152 96 4YZ 0.01338 97 10 H 1S 0.53123 98 2S 0.30073 99 11 H 1S 0.53315 100 2S 0.33946 101 12 H 1S 0.53289 102 2S 0.33749 103 13 C 1S 1.99220 104 2S 0.68097 105 2PX 0.70516 106 2PY 0.68848 107 2PZ 0.70867 108 3S 0.58652 109 3PX 0.31193 110 3PY 0.26360 111 3PZ 0.31126 112 4XX 0.00337 113 4YY -0.00246 114 4ZZ 0.00572 115 4XY 0.00732 116 4XZ 0.00544 117 4YZ 0.00714 118 14 H 1S 0.53136 119 2S 0.34186 120 15 H 1S 0.52532 121 2S 0.32826 122 16 C 1S 1.99221 123 2S 0.68111 124 2PX 0.70423 125 2PY 0.68896 126 2PZ 0.70859 127 3S 0.58569 128 3PX 0.30539 129 3PY 0.26902 130 3PZ 0.30941 131 4XX 0.00246 132 4YY -0.00217 133 4ZZ 0.00488 134 4XY 0.00726 135 4XZ 0.00630 136 4YZ 0.00767 137 17 H 1S 0.53128 138 2S 0.34248 139 18 H 1S 0.52547 140 2S 0.32803 141 19 O 1S 1.99240 142 2S 0.89998 143 2PX 0.91516 144 2PY 0.95464 145 2PZ 1.02653 146 3S 1.02338 147 3PX 0.50689 148 3PY 0.57035 149 3PZ 0.59449 150 4XX 0.00192 151 4YY -0.00185 152 4ZZ -0.00747 153 4XY 0.00805 154 4XZ 0.00374 155 4YZ 0.00618 156 20 O 1S 1.99240 157 2S 0.89932 158 2PX 0.91478 159 2PY 0.94533 160 2PZ 1.03661 161 3S 1.02468 162 3PX 0.50694 163 3PY 0.56367 164 3PZ 0.60437 165 4XX 0.00207 166 4YY -0.00098 167 4ZZ -0.00823 168 4XY 0.00763 169 4XZ 0.00394 170 4YZ 0.00572 171 21 C 1S 1.99201 172 2S 0.71430 173 2PX 0.70706 174 2PY 0.51735 175 2PZ 0.73350 176 3S 0.46989 177 3PX 0.22968 178 3PY 0.10891 179 3PZ 0.25032 180 4XX 0.01187 181 4YY 0.00092 182 4ZZ 0.01389 183 4XY 0.01778 184 4XZ 0.00796 185 4YZ 0.01622 186 22 H 1S 0.53923 187 2S 0.31102 188 23 H 1S 0.53898 189 2S 0.31022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889842 0.551713 -0.040148 0.528082 0.368822 -0.050907 2 C 0.551713 5.032734 -0.024689 -0.038149 -0.050401 0.006012 3 C -0.040148 -0.024689 5.020080 0.560387 0.005998 -0.050470 4 C 0.528082 -0.038149 0.560387 4.865552 -0.050079 0.368287 5 H 0.368822 -0.050401 0.005998 -0.050079 0.612590 -0.007081 6 H -0.050907 0.006012 -0.050470 0.368287 -0.007081 0.613896 7 C -0.025213 0.132900 -0.010255 -0.033419 0.000254 0.000578 8 H -0.000039 -0.034344 0.002023 0.001302 -0.000175 0.000013 9 C -0.038849 -0.012576 0.124856 -0.018959 0.000532 0.000448 10 H 0.001503 0.002115 -0.029887 -0.000951 0.000012 -0.000184 11 H 0.006712 0.000205 0.362319 -0.036919 -0.000147 -0.007582 12 H -0.036720 0.361838 0.000292 0.006734 -0.007518 -0.000142 13 C -0.030153 -0.036279 0.370910 -0.024802 -0.000099 0.005422 14 H 0.000856 0.001837 -0.039204 0.003665 0.000015 -0.000177 15 H 0.002144 0.002300 -0.033968 -0.006221 0.000006 -0.000053 16 C -0.024281 0.364274 -0.038029 -0.029188 0.005346 -0.000132 17 H 0.003910 -0.039468 0.002202 0.000791 -0.000173 0.000015 18 H -0.006483 -0.032146 0.001822 0.002319 -0.000056 0.000006 19 O 0.003749 -0.000343 -0.028602 0.002736 -0.000051 0.000134 20 O 0.002790 -0.032674 0.000022 0.002448 0.000424 -0.000052 21 C 0.000607 0.000257 0.000335 0.000077 -0.000292 -0.000236 22 H 0.000490 -0.000116 -0.000110 0.000410 0.000001 -0.000006 23 H -0.001078 0.001394 0.001125 -0.000805 0.001201 0.001136 7 8 9 10 11 12 1 C -0.025213 -0.000039 -0.038849 0.001503 0.006712 -0.036720 2 C 0.132900 -0.034344 -0.012576 0.002115 0.000205 0.361838 3 C -0.010255 0.002023 0.124856 -0.029887 0.362319 0.000292 4 C -0.033419 0.001302 -0.018959 -0.000951 -0.036919 0.006734 5 H 0.000254 -0.000175 0.000532 0.000012 -0.000147 -0.007518 6 H 0.000578 0.000013 0.000448 -0.000184 -0.007582 -0.000142 7 C 4.937528 0.370745 0.499671 -0.041984 0.001297 -0.013802 8 H 0.370745 0.557517 -0.040726 -0.001188 -0.000048 -0.001119 9 C 0.499671 -0.040726 4.922040 0.371572 -0.011325 0.001780 10 H -0.041984 -0.001188 0.371572 0.553518 -0.000375 -0.000061 11 H 0.001297 -0.000048 -0.011325 -0.000375 0.607892 -0.000001 12 H -0.013802 -0.001119 0.001780 -0.000061 -0.000001 0.607218 13 C -0.011367 -0.000137 -0.019441 -0.003051 -0.053777 0.005402 14 H 0.000291 -0.000593 -0.006309 0.008830 -0.001507 -0.000183 15 H 0.000529 0.000026 0.002507 -0.000315 -0.000562 -0.000114 16 C -0.026775 -0.002955 -0.013089 0.000121 0.005451 -0.052637 17 H -0.005877 0.009108 0.000340 -0.000570 -0.000175 -0.001368 18 H 0.002855 -0.000325 0.000516 0.000023 -0.000125 -0.000751 19 O -0.036460 0.002141 0.225438 -0.034777 0.001378 -0.000021 20 O 0.222737 -0.034714 -0.036280 0.002143 -0.000015 0.001682 21 C -0.053630 0.005583 -0.052386 0.005754 -0.000082 -0.000129 22 H 0.004485 0.000053 0.003906 0.000020 0.000001 0.000001 23 H 0.003817 -0.000344 0.004449 -0.000307 -0.000009 -0.000004 13 14 15 16 17 18 1 C -0.030153 0.000856 0.002144 -0.024281 0.003910 -0.006483 2 C -0.036279 0.001837 0.002300 0.364274 -0.039468 -0.032146 3 C 0.370910 -0.039204 -0.033968 -0.038029 0.002202 0.001822 4 C -0.024802 0.003665 -0.006221 -0.029188 0.000791 0.002319 5 H -0.000099 0.000015 0.000006 0.005346 -0.000173 -0.000056 6 H 0.005422 -0.000177 -0.000053 -0.000132 0.000015 0.000006 7 C -0.011367 0.000291 0.000529 -0.026775 -0.005877 0.002855 8 H -0.000137 -0.000593 0.000026 -0.002955 0.009108 -0.000325 9 C -0.019441 -0.006309 0.002507 -0.013089 0.000340 0.000516 10 H -0.003051 0.008830 -0.000315 0.000121 -0.000570 0.000023 11 H -0.053777 -0.001507 -0.000562 0.005451 -0.000175 -0.000125 12 H 0.005402 -0.000183 -0.000114 -0.052637 -0.001368 -0.000751 13 C 5.082101 0.358687 0.364678 0.331860 -0.030816 -0.034561 14 H 0.358687 0.627699 -0.043093 -0.030341 -0.012310 0.004879 15 H 0.364678 -0.043093 0.607736 -0.035698 0.004826 -0.011110 16 C 0.331860 -0.030341 -0.035698 5.094388 0.358447 0.363067 17 H -0.030816 -0.012310 0.004826 0.358447 0.626899 -0.042202 18 H -0.034561 0.004879 -0.011110 0.363067 -0.042202 0.605817 19 O 0.000590 0.000198 -0.000038 0.000292 -0.000005 -0.000001 20 O 0.000212 -0.000006 -0.000001 0.000957 0.000201 -0.000044 21 C -0.000024 -0.000011 0.000001 -0.000028 -0.000012 0.000001 22 H 0.000003 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000022 -0.000003 0.000001 -0.000044 -0.000003 0.000002 19 20 21 22 23 1 C 0.003749 0.002790 0.000607 0.000490 -0.001078 2 C -0.000343 -0.032674 0.000257 -0.000116 0.001394 3 C -0.028602 0.000022 0.000335 -0.000110 0.001125 4 C 0.002736 0.002448 0.000077 0.000410 -0.000805 5 H -0.000051 0.000424 -0.000292 0.000001 0.001201 6 H 0.000134 -0.000052 -0.000236 -0.000006 0.001136 7 C -0.036460 0.222737 -0.053630 0.004485 0.003817 8 H 0.002141 -0.034714 0.005583 0.000053 -0.000344 9 C 0.225438 -0.036280 -0.052386 0.003906 0.004449 10 H -0.034777 0.002143 0.005754 0.000020 -0.000307 11 H 0.001378 -0.000015 -0.000082 0.000001 -0.000009 12 H -0.000021 0.001682 -0.000129 0.000001 -0.000004 13 C 0.000590 0.000212 -0.000024 0.000003 -0.000022 14 H 0.000198 -0.000006 -0.000011 0.000000 -0.000003 15 H -0.000038 -0.000001 0.000001 0.000000 0.000001 16 C 0.000292 0.000957 -0.000028 0.000005 -0.000044 17 H -0.000005 0.000201 -0.000012 0.000000 -0.000003 18 H -0.000001 -0.000044 0.000001 0.000000 0.000002 19 O 8.231745 -0.040629 0.249333 -0.038052 -0.044364 20 O -0.040629 8.239843 0.252211 -0.038579 -0.044433 21 C 0.249333 0.252211 4.666918 0.355833 0.361551 22 H -0.038052 -0.038579 0.355833 0.622116 -0.060209 23 H -0.044364 -0.044433 0.361551 -0.060209 0.626149 Mulliken charges: 1 1 C -0.107349 2 C -0.156394 3 C -0.157009 4 C -0.103297 5 H 0.120872 6 H 0.121076 7 C 0.081093 8 H 0.168195 9 C 0.091886 10 H 0.168038 11 H 0.127392 12 H 0.129623 13 C -0.275336 14 H 0.126779 15 H 0.146418 16 C -0.271011 17 H 0.126240 18 H 0.146498 19 O -0.494390 20 O -0.498242 21 C 0.208370 22 H 0.149747 23 H 0.150800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013523 2 C -0.026771 3 C -0.029617 4 C 0.017779 7 C 0.249288 9 C 0.259923 13 C -0.002138 16 C 0.001728 19 O -0.494390 20 O -0.498242 21 C 0.508916 APT charges: 1 1 C -0.502280 2 C -0.481636 3 C -0.478127 4 C -0.493430 5 H 0.481176 6 H 0.484008 7 C -0.350156 8 H 0.481313 9 C -0.343183 10 H 0.474906 11 H 0.467986 12 H 0.464623 13 C -0.946481 14 H 0.402574 15 H 0.565454 16 C -0.943431 17 H 0.406971 18 H 0.560232 19 O -0.326762 20 O -0.337456 21 C -0.525398 22 H 0.631113 23 H 0.307982 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021104 2 C -0.017013 3 C -0.010141 4 C -0.009421 7 C 0.131156 9 C 0.131724 13 C 0.021548 16 C 0.023773 19 O -0.326762 20 O -0.337456 21 C 0.413697 Electronic spatial extent (au): = 1411.9882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4609 Y= 0.0148 Z= -0.6901 Tot= 0.8300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4170 YY= -66.1434 ZZ= -63.0782 XY= -0.1619 XZ= 4.1637 YZ= -0.1734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1292 YY= -1.5972 ZZ= 1.4680 XY= -0.1619 XZ= 4.1637 YZ= -0.1734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.0783 YYY= 0.3082 ZZZ= -2.7910 XYY= -4.4025 XXY= -0.5386 XXZ= 2.1241 XZZ= 9.8152 YZZ= -0.3162 YYZ= -3.4498 XYZ= -0.4924 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.8422 YYYY= -456.0266 ZZZZ= -374.3541 XXXY= -2.1550 XXXZ= 9.6773 YYYX= 0.5679 YYYZ= -0.2624 ZZZX= 12.1602 ZZZY= 0.2155 XXYY= -266.8425 XXZZ= -239.8677 YYZZ= -133.8464 XXYZ= -0.0572 YYXZ= 3.3408 ZZXY= 0.0644 N-N= 6.585034076040D+02 E-N=-2.482117395557D+03 KE= 4.958504137914D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.165318 29.027163 2 O -19.163008 29.027176 3 O -10.286917 15.889778 4 O -10.239874 15.882852 5 O -10.239095 15.891700 6 O -10.187860 15.883439 7 O -10.187552 15.887382 8 O -10.186382 15.887959 9 O -10.184873 15.887001 10 O -10.169041 15.880532 11 O -10.167369 15.882843 12 O -1.082442 2.280931 13 O -0.993143 2.766700 14 O -0.837093 1.391128 15 O -0.758546 1.711998 16 O -0.737891 1.476603 17 O -0.735842 1.519416 18 O -0.639486 1.888083 19 O -0.609577 1.549085 20 O -0.606350 1.584029 21 O -0.588105 1.395368 22 O -0.529367 1.225013 23 O -0.500943 1.097460 24 O -0.492498 1.113347 25 O -0.472959 1.377804 26 O -0.455999 1.076922 27 O -0.443464 1.578599 28 O -0.425518 1.515491 29 O -0.412376 1.467037 30 O -0.401656 1.231724 31 O -0.391520 1.493426 32 O -0.382990 1.581973 33 O -0.359921 1.400727 34 O -0.357321 1.385324 35 O -0.342154 2.275975 36 O -0.332097 1.820280 37 O -0.325250 1.585657 38 O -0.318809 1.384732 39 O -0.273358 1.525427 40 O -0.198875 1.479159 41 O -0.183602 1.717960 42 V 0.000890 1.500966 43 V 0.024677 1.556723 44 V 0.076837 0.905445 45 V 0.100423 1.305385 46 V 0.105581 1.711555 47 V 0.111339 0.958127 48 V 0.128020 1.455364 49 V 0.136935 1.170977 50 V 0.139378 1.488712 51 V 0.145243 1.356291 52 V 0.164874 1.521945 53 V 0.171258 1.280433 54 V 0.177484 2.131961 55 V 0.186093 1.354829 56 V 0.193345 1.247683 57 V 0.201057 1.216119 58 V 0.207988 1.742290 59 V 0.241911 1.332664 60 V 0.244885 1.453549 61 V 0.246078 1.350698 62 V 0.304276 1.660192 63 V 0.323030 1.463868 64 V 0.330650 2.026535 65 V 0.369729 2.306830 66 V 0.437054 2.008254 67 V 0.464605 1.765768 68 V 0.487787 1.898446 69 V 0.497375 1.701870 70 V 0.505619 2.126935 71 V 0.524864 2.149953 72 V 0.536822 2.298021 73 V 0.537708 2.090754 74 V 0.564757 2.031071 75 V 0.568524 1.883160 76 V 0.579254 2.005917 77 V 0.582954 2.299541 78 V 0.607647 2.083214 79 V 0.650920 2.417927 80 V 0.653772 2.213062 81 V 0.661387 2.466405 82 V 0.689837 2.473006 83 V 0.700736 2.260854 84 V 0.723642 2.399725 85 V 0.747321 2.539901 86 V 0.772288 2.307014 87 V 0.776403 2.675946 88 V 0.803218 2.709314 89 V 0.818293 2.478894 90 V 0.834547 2.552039 91 V 0.835280 2.564320 92 V 0.847065 2.558475 93 V 0.850025 2.759122 94 V 0.863901 2.604398 95 V 0.865646 2.675830 96 V 0.878940 2.424333 97 V 0.885550 2.732337 98 V 0.894802 2.587494 99 V 0.896278 2.605882 100 V 0.910317 2.737179 101 V 0.939476 2.555754 102 V 0.942987 2.547055 103 V 0.953740 2.763549 104 V 0.965718 2.427884 105 V 0.974759 2.545972 106 V 1.030638 2.685309 107 V 1.069931 2.524788 108 V 1.082137 2.911631 109 V 1.122431 2.887047 110 V 1.139634 2.545533 111 V 1.150543 2.536422 112 V 1.203686 2.576079 113 V 1.212870 2.572018 114 V 1.229946 2.742140 115 V 1.249063 2.488064 116 V 1.317378 2.587611 117 V 1.351466 2.617533 118 V 1.375475 3.066425 119 V 1.419817 2.578027 120 V 1.431958 2.658128 121 V 1.456429 2.580818 122 V 1.468399 2.644818 123 V 1.473502 2.659807 124 V 1.542513 2.784097 125 V 1.579207 2.912479 126 V 1.623533 2.790185 127 V 1.652773 2.841490 128 V 1.657504 2.810788 129 V 1.716611 2.877741 130 V 1.717802 2.959969 131 V 1.760311 2.916321 132 V 1.762329 3.070668 133 V 1.784442 2.984439 134 V 1.854611 3.081629 135 V 1.874581 3.270779 136 V 1.891877 3.258901 137 V 1.901690 3.402989 138 V 1.936165 3.817243 139 V 1.959527 3.351348 140 V 1.986287 3.415370 141 V 1.989358 3.543476 142 V 2.009981 3.389705 143 V 2.026326 3.533456 144 V 2.043098 3.746035 145 V 2.078647 3.521833 146 V 2.082635 3.438004 147 V 2.119518 3.520542 148 V 2.161956 3.633162 149 V 2.167943 3.644360 150 V 2.207114 3.520900 151 V 2.238116 3.556388 152 V 2.244029 3.646908 153 V 2.280107 3.609909 154 V 2.293493 3.644137 155 V 2.314919 3.667980 156 V 2.326741 3.608006 157 V 2.365947 3.761814 158 V 2.408059 3.698945 159 V 2.419686 3.855425 160 V 2.441914 3.857665 161 V 2.461791 3.851116 162 V 2.467581 3.870555 163 V 2.505067 3.924279 164 V 2.548588 3.960625 165 V 2.600071 4.324822 166 V 2.645211 4.434505 167 V 2.660169 4.247310 168 V 2.686303 4.261773 169 V 2.697683 4.329247 170 V 2.704634 4.411770 171 V 2.733395 4.248921 172 V 2.761651 4.309732 173 V 2.846224 4.527060 174 V 2.867667 4.627540 175 V 2.873848 4.609029 176 V 2.946406 4.777715 177 V 3.131795 4.943367 178 V 3.148432 4.843897 179 V 4.019892 10.866017 180 V 4.116158 10.611431 181 V 4.152928 10.155244 182 V 4.242204 10.265658 183 V 4.285976 10.369023 184 V 4.387743 10.555294 185 V 4.424251 10.516091 186 V 4.462235 10.425011 187 V 4.516992 10.541180 188 V 4.637913 10.697068 189 V 4.877412 11.576081 Total kinetic energy from orbitals= 4.958504137914D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 155.699 1.307 175.291 -12.532 1.254 165.830 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 -0.005613740 -0.020824122 0.016449605 2 6 0.002688691 0.003537028 -0.013859383 3 6 0.003396743 -0.002307071 -0.014417361 4 6 -0.003137706 0.020951214 0.016535895 5 1 0.001362405 0.001100818 -0.000607716 6 1 0.001036325 -0.001155109 -0.000898236 7 6 0.011941799 0.011471991 0.014143869 8 1 0.000243420 -0.004144640 -0.011704949 9 6 0.011971306 -0.012867999 0.013718512 10 1 0.000402570 0.003927691 -0.012322480 11 1 -0.001049802 -0.000394376 0.003738141 12 1 -0.001425592 -0.000693735 0.003797447 13 6 -0.013685538 -0.008212616 -0.000597526 14 1 0.000384757 -0.000507216 0.005090357 15 1 0.005919748 0.002478846 -0.003785587 16 6 -0.013989038 0.009372671 0.000874669 17 1 0.000746926 0.000089007 0.004981896 18 1 0.005951837 -0.002543765 -0.003939072 19 8 0.003318414 0.018058155 0.000246265 20 8 0.003793311 -0.018250877 -0.000958961 21 6 -0.023628515 0.001302975 -0.021273452 22 1 0.000833581 -0.000295160 0.007565718 23 1 0.008538099 -0.000093710 -0.002777652 ------------------------------------------------------------------- Cartesian Forces: Max 0.023628515 RMS 0.009142347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015777810 RMS 0.003634878 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 --- -0.03200 0.00015 0.00207 0.00223 0.00307 Eigenvalues --- 0.00634 0.00936 0.01382 0.01411 0.01525 Eigenvalues --- 0.01590 0.01943 0.02085 0.02187 0.02820 Eigenvalues --- 0.03042 0.03312 0.03573 0.03814 0.03891 Eigenvalues --- 0.04295 0.04409 0.04563 0.05590 0.05750 Eigenvalues --- 0.06053 0.06843 0.07065 0.07793 0.07912 Eigenvalues --- 0.09256 0.09451 0.09913 0.10922 0.11270 Eigenvalues --- 0.11717 0.11980 0.12870 0.14928 0.17532 Eigenvalues --- 0.22249 0.22828 0.23527 0.25240 0.26113 Eigenvalues --- 0.28145 0.28360 0.29717 0.30079 0.30408 Eigenvalues --- 0.30923 0.32712 0.33718 0.34967 0.35295 Eigenvalues --- 0.35949 0.36116 0.36269 0.36685 0.37844 Eigenvalues --- 0.41883 0.44057 0.46285 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 -0.52831 -0.49931 -0.18737 0.18409 0.14092 D3 D74 D33 D20 D6 1 0.13695 -0.13235 -0.13087 -0.13005 0.12750 RFO step: Lambda0=4.805054732D-04 Lambda=-1.51763757D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.04485581 RMS(Int)= 0.00071376 Iteration 2 RMS(Cart)= 0.00063173 RMS(Int)= 0.00033936 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00033936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59824 0.01473 0.00000 0.01477 0.01467 2.61291 R2 2.69419 -0.01410 0.00000 -0.02228 -0.02246 2.67173 R3 2.05168 0.00068 0.00000 0.00253 0.00253 2.05421 R4 4.04401 0.00920 0.00000 0.16969 0.16966 4.21367 R5 2.06086 -0.00118 0.00000 -0.00278 -0.00278 2.05808 R6 2.85466 0.00304 0.00000 0.00713 0.00683 2.86149 R7 2.59177 0.01470 0.00000 0.01634 0.01628 2.60805 R8 4.20823 0.00807 0.00000 0.14441 0.14426 4.35249 R9 2.05812 -0.00025 0.00000 -0.00071 -0.00071 2.05741 R10 2.84996 0.00322 0.00000 0.00902 0.00868 2.85864 R11 2.05299 0.00041 0.00000 0.00184 0.00184 2.05483 R12 2.02808 0.00421 0.00000 0.01024 0.01023 2.03831 R13 2.61358 0.00195 0.00000 -0.00392 -0.00401 2.60956 R14 2.67269 -0.00919 0.00000 -0.03531 -0.03542 2.63727 R15 4.31344 0.00127 0.00000 0.02841 0.02875 4.34219 R16 2.02300 0.00490 0.00000 0.01248 0.01243 2.03544 R17 2.66194 -0.00979 0.00000 -0.03430 -0.03441 2.62753 R18 4.29664 0.00136 0.00000 0.03000 0.03030 4.32694 R19 2.09004 -0.00327 0.00000 -0.01092 -0.01081 2.07922 R20 2.10103 -0.00728 0.00000 -0.02130 -0.02130 2.07972 R21 2.91375 0.00320 0.00000 0.02159 0.02153 2.93529 R22 2.08944 -0.00330 0.00000 -0.01086 -0.01077 2.07866 R23 2.10078 -0.00746 0.00000 -0.02163 -0.02163 2.07915 R24 2.74966 -0.01549 0.00000 -0.05317 -0.05291 2.69675 R25 2.74541 -0.01578 0.00000 -0.05347 -0.05320 2.69221 R26 2.07343 -0.00163 0.00000 0.00298 0.00298 2.07640 R27 2.07438 -0.00390 0.00000 -0.00202 -0.00202 2.07236 A1 2.06249 -0.00050 0.00000 0.00226 0.00207 2.06456 A2 2.11918 -0.00092 0.00000 -0.01517 -0.01519 2.10399 A3 2.08228 0.00107 0.00000 0.00837 0.00823 2.09052 A4 1.69783 0.00394 0.00000 0.01834 0.01853 1.71636 A5 2.10117 -0.00083 0.00000 -0.01196 -0.01224 2.08893 A6 2.10387 -0.00006 0.00000 -0.00236 -0.00214 2.10173 A7 1.69929 -0.00017 0.00000 0.00711 0.00744 1.70673 A8 1.65551 -0.00057 0.00000 -0.00625 -0.00683 1.64868 A9 2.01160 -0.00040 0.00000 0.00677 0.00668 2.01828 A10 1.66060 0.00407 0.00000 0.02443 0.02465 1.68525 A11 2.10694 -0.00063 0.00000 -0.01288 -0.01326 2.09368 A12 2.11513 -0.00024 0.00000 -0.00443 -0.00424 2.11089 A13 1.71415 -0.00067 0.00000 0.00472 0.00513 1.71927 A14 1.62676 -0.00019 0.00000 -0.00140 -0.00205 1.62471 A15 2.01326 -0.00024 0.00000 0.00797 0.00777 2.02103 A16 2.06683 0.00023 0.00000 0.00385 0.00375 2.07058 A17 2.07960 0.00096 0.00000 0.00948 0.00932 2.08892 A18 2.11914 -0.00145 0.00000 -0.01723 -0.01724 2.10190 A19 1.49354 0.00096 0.00000 0.01587 0.01481 1.50836 A20 1.89420 -0.00079 0.00000 -0.00943 -0.00921 1.88500 A21 1.76277 0.00503 0.00000 0.03099 0.03074 1.79351 A22 2.32094 -0.00201 0.00000 -0.04633 -0.04619 2.27475 A23 1.94516 0.00301 0.00000 0.03954 0.03908 1.98424 A24 1.90905 -0.00292 0.00000 -0.00708 -0.00717 1.90188 A25 1.80993 -0.00011 0.00000 0.01678 0.01595 1.82588 A26 1.87296 -0.00125 0.00000 -0.01237 -0.01195 1.86101 A27 1.44213 0.00114 0.00000 0.02461 0.02378 1.46592 A28 1.75926 0.00492 0.00000 0.03276 0.03244 1.79170 A29 2.34109 -0.00181 0.00000 -0.04795 -0.04796 2.29313 A30 1.91619 -0.00277 0.00000 -0.00642 -0.00655 1.90964 A31 1.95485 0.00317 0.00000 0.03934 0.03858 1.99343 A32 1.84043 -0.00043 0.00000 0.01048 0.00939 1.84982 A33 1.93946 0.00001 0.00000 -0.00558 -0.00558 1.93389 A34 1.87454 0.00117 0.00000 0.00834 0.00838 1.88293 A35 1.97485 -0.00135 0.00000 -0.00440 -0.00448 1.97037 A36 1.83713 -0.00056 0.00000 0.00099 0.00112 1.83825 A37 1.92642 0.00059 0.00000 0.00164 0.00144 1.92786 A38 1.90523 0.00023 0.00000 -0.00031 -0.00020 1.90503 A39 1.70127 0.00390 0.00000 0.04693 0.04675 1.74801 A40 1.97393 -0.00110 0.00000 -0.00379 -0.00389 1.97004 A41 1.94122 0.00016 0.00000 -0.00568 -0.00566 1.93556 A42 1.87286 0.00078 0.00000 0.00674 0.00678 1.87965 A43 1.92639 0.00008 0.00000 -0.00012 -0.00034 1.92605 A44 1.90536 0.00051 0.00000 0.00113 0.00123 1.90658 A45 1.83792 -0.00034 0.00000 0.00254 0.00269 1.84061 A46 1.69413 0.00375 0.00000 0.04496 0.04472 1.73885 A47 1.86624 0.00098 0.00000 -0.00018 -0.00009 1.86615 A48 1.86609 0.00088 0.00000 0.00088 0.00096 1.86705 A49 1.85826 0.00385 0.00000 0.01471 0.01462 1.87288 A50 1.88741 0.00097 0.00000 0.02020 0.01962 1.90703 A51 1.89409 0.00133 0.00000 0.01809 0.01769 1.91178 A52 1.88744 0.00113 0.00000 0.02097 0.02039 1.90782 A53 1.89844 0.00139 0.00000 0.01869 0.01832 1.91676 A54 2.03090 -0.00770 0.00000 -0.08493 -0.08482 1.94607 D1 -1.15878 0.00167 0.00000 0.00512 0.00568 -1.15309 D2 -2.95616 -0.00039 0.00000 -0.01173 -0.01137 -2.96753 D3 0.58732 0.00343 0.00000 0.00856 0.00860 0.59592 D4 1.77185 -0.00005 0.00000 -0.01838 -0.01799 1.75386 D5 -0.02554 -0.00211 0.00000 -0.03523 -0.03504 -0.06058 D6 -2.76524 0.00171 0.00000 -0.01493 -0.01507 -2.78031 D7 -0.01435 -0.00013 0.00000 0.00174 0.00172 -0.01263 D8 2.92964 -0.00173 0.00000 -0.02186 -0.02238 2.90726 D9 -2.94955 0.00180 0.00000 0.02764 0.02810 -2.92145 D10 -0.00556 0.00020 0.00000 0.00404 0.00401 -0.00155 D11 -2.94768 -0.00308 0.00000 -0.05366 -0.05375 -3.00143 D12 0.99597 -0.00112 0.00000 -0.00795 -0.00793 0.98805 D13 -1.01012 0.00012 0.00000 -0.01080 -0.01054 -1.02067 D14 -0.81745 -0.00306 0.00000 -0.06012 -0.06016 -0.87760 D15 3.12621 -0.00110 0.00000 -0.01441 -0.01433 3.11188 D16 1.12011 0.00014 0.00000 -0.01726 -0.01695 1.10316 D17 1.21200 -0.00361 0.00000 -0.05325 -0.05346 1.15853 D18 -1.12754 -0.00165 0.00000 -0.00754 -0.00763 -1.13517 D19 -3.13363 -0.00041 0.00000 -0.01039 -0.01025 3.13930 D20 -0.56653 -0.00290 0.00000 -0.00624 -0.00625 -0.57277 D21 -2.74585 -0.00229 0.00000 0.00133 0.00159 -2.74425 D22 1.53573 -0.00241 0.00000 -0.00259 -0.00251 1.53322 D23 1.20332 0.00138 0.00000 0.01103 0.01093 1.21425 D24 -0.97600 0.00199 0.00000 0.01860 0.01877 -0.95723 D25 -2.97760 0.00187 0.00000 0.01468 0.01467 -2.96294 D26 2.95740 0.00083 0.00000 0.01706 0.01701 2.97441 D27 0.77808 0.00144 0.00000 0.02463 0.02485 0.80293 D28 -1.22353 0.00132 0.00000 0.02072 0.02074 -1.20278 D29 1.13758 -0.00091 0.00000 0.00157 0.00091 1.13849 D30 -1.80173 0.00043 0.00000 0.02251 0.02203 -1.77970 D31 2.93056 0.00071 0.00000 0.01963 0.01918 2.94974 D32 -0.00876 0.00206 0.00000 0.04057 0.04029 0.03154 D33 -0.55366 -0.00317 0.00000 -0.01121 -0.01120 -0.56486 D34 2.79021 -0.00182 0.00000 0.00973 0.00992 2.80013 D35 -1.01355 0.00154 0.00000 0.01098 0.01091 -1.00263 D36 2.93022 0.00324 0.00000 0.05545 0.05556 2.98578 D37 0.99122 0.00015 0.00000 0.01364 0.01327 1.00449 D38 3.13883 0.00139 0.00000 0.01776 0.01768 -3.12668 D39 0.79941 0.00310 0.00000 0.06223 0.06232 0.86173 D40 -1.13959 0.00001 0.00000 0.02043 0.02003 -1.11956 D41 1.11091 0.00176 0.00000 0.00927 0.00945 1.12036 D42 -1.22851 0.00347 0.00000 0.05374 0.05410 -1.17441 D43 3.11567 0.00038 0.00000 0.01194 0.01181 3.12748 D44 2.69902 0.00253 0.00000 0.00269 0.00242 2.70144 D45 -1.58346 0.00252 0.00000 0.00570 0.00558 -1.57787 D46 0.52035 0.00278 0.00000 0.00829 0.00828 0.52862 D47 0.98887 -0.00211 0.00000 -0.02458 -0.02470 0.96417 D48 2.98957 -0.00211 0.00000 -0.02157 -0.02153 2.96804 D49 -1.18981 -0.00186 0.00000 -0.01898 -0.01884 -1.20865 D50 -0.76787 -0.00123 0.00000 -0.03033 -0.03056 -0.79843 D51 1.23283 -0.00123 0.00000 -0.02732 -0.02739 1.20544 D52 -2.94655 -0.00098 0.00000 -0.02473 -0.02470 -2.97125 D53 -0.76062 0.00252 0.00000 0.05192 0.05192 -0.70871 D54 1.18226 0.00178 0.00000 0.04116 0.04076 1.22302 D55 -2.50752 -0.00324 0.00000 0.01286 0.01211 -2.49541 D56 0.01091 -0.00003 0.00000 -0.00122 -0.00124 0.00967 D57 1.69714 -0.00040 0.00000 0.00167 0.00114 1.69828 D58 -1.88637 -0.00385 0.00000 -0.03014 -0.02989 -1.91626 D59 -1.76235 0.00045 0.00000 0.00983 0.01021 -1.75214 D60 -0.07612 0.00007 0.00000 0.01272 0.01259 -0.06352 D61 2.62356 -0.00338 0.00000 -0.01909 -0.01844 2.60511 D62 1.91930 0.00404 0.00000 0.02681 0.02652 1.94582 D63 -2.67765 0.00367 0.00000 0.02970 0.02890 -2.64875 D64 0.02202 0.00022 0.00000 -0.00211 -0.00213 0.01989 D65 1.90160 0.00047 0.00000 0.01166 0.01152 1.91312 D66 -2.81890 0.00406 0.00000 0.04866 0.04912 -2.76977 D67 -0.09337 0.00005 0.00000 0.01020 0.01003 -0.08334 D68 0.48303 -0.00226 0.00000 -0.05362 -0.05485 0.42818 D69 0.77528 -0.00249 0.00000 -0.05220 -0.05234 0.72293 D70 -1.09243 -0.00156 0.00000 -0.05111 -0.05045 -1.14288 D71 2.49813 0.00305 0.00000 -0.00994 -0.00892 2.48921 D72 -1.91365 -0.00038 0.00000 -0.00621 -0.00620 -1.91985 D73 0.05842 -0.00045 0.00000 -0.00694 -0.00672 0.05170 D74 2.86259 -0.00408 0.00000 -0.05243 -0.05340 2.80919 D75 -0.52101 0.00234 0.00000 0.05680 0.05795 -0.46306 D76 -0.56649 0.00013 0.00000 -0.02240 -0.02247 -0.58896 D77 -2.59039 -0.00094 0.00000 -0.03005 -0.03024 -2.62062 D78 1.63920 -0.00119 0.00000 -0.03107 -0.03136 1.60784 D79 0.02510 -0.00007 0.00000 -0.00131 -0.00134 0.02376 D80 2.21243 -0.00062 0.00000 -0.01180 -0.01200 2.20043 D81 -2.05856 -0.00070 0.00000 -0.00816 -0.00824 -2.06680 D82 -2.16063 0.00048 0.00000 0.00813 0.00827 -2.15236 D83 0.02671 -0.00007 0.00000 -0.00237 -0.00239 0.02432 D84 2.03891 -0.00015 0.00000 0.00127 0.00137 2.04028 D85 2.11137 0.00070 0.00000 0.00619 0.00623 2.11760 D86 -1.98448 0.00014 0.00000 -0.00430 -0.00443 -1.98891 D87 0.02772 0.00007 0.00000 -0.00066 -0.00067 0.02705 D88 0.53901 0.00036 0.00000 0.03088 0.03084 0.56985 D89 -1.66677 0.00162 0.00000 0.04017 0.04036 -1.62641 D90 2.56223 0.00117 0.00000 0.03747 0.03756 2.59980 D91 -0.11327 0.00007 0.00000 0.01160 0.01142 -0.10186 D92 -2.13805 -0.00368 0.00000 -0.03010 -0.03050 -2.16855 D93 1.92763 0.00439 0.00000 0.05024 0.05050 1.97813 D94 0.12612 0.00013 0.00000 -0.01256 -0.01242 0.11371 D95 2.15088 0.00377 0.00000 0.02862 0.02901 2.17989 D96 -1.91187 -0.00416 0.00000 -0.05091 -0.05120 -1.96307 Item Value Threshold Converged? Maximum Force 0.015778 0.000450 NO RMS Force 0.003635 0.000300 NO Maximum Displacement 0.229512 0.001800 NO RMS Displacement 0.044717 0.001200 NO Predicted change in Energy=-8.380790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640815 0.657132 1.512658 2 6 0 -0.999201 1.357346 0.375515 3 6 0 -1.087716 -1.370868 0.303813 4 6 0 -0.680125 -0.755493 1.469968 5 1 0 -0.134943 1.158561 2.333831 6 1 0 -0.202391 -1.331602 2.258791 7 6 0 0.680651 0.715123 -0.942653 8 1 0 0.314474 1.442578 -1.649874 9 6 0 0.677029 -0.664726 -0.996934 10 1 0 0.268324 -1.347778 -1.722577 11 1 0 -0.958050 -2.444950 0.181831 12 1 0 -0.823829 2.431058 0.325542 13 6 0 -2.116834 -0.725436 -0.597678 14 1 0 -2.003573 -1.076705 -1.634206 15 1 0 -3.111017 -1.074032 -0.279439 16 6 0 -2.079476 0.826445 -0.543215 17 1 0 -1.972645 1.242362 -1.555913 18 1 0 -3.046173 1.199607 -0.173385 19 8 0 1.779668 -1.157265 -0.307817 20 8 0 1.806732 1.138352 -0.235216 21 6 0 2.455854 -0.032347 0.252388 22 1 0 3.502113 -0.034198 -0.083269 23 1 0 2.384537 -0.068905 1.346100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382691 0.000000 3 C 2.402875 2.730590 0.000000 4 C 1.413817 2.400776 1.380121 0.000000 5 H 1.087043 2.149758 3.380349 2.169582 0.000000 6 H 2.168869 3.378176 2.146457 1.087369 2.492206 7 C 2.788940 2.229780 3.005355 3.136107 3.405462 8 H 3.395749 2.415617 3.701150 3.943877 4.019023 9 C 3.127631 2.963467 2.303238 2.817040 3.882998 10 H 3.913176 3.650521 2.438367 3.382706 4.785270 11 H 3.390376 3.807448 1.088736 2.142616 4.277137 12 H 2.142324 1.089087 3.811134 3.388874 2.475285 13 C 2.922951 2.556206 1.512730 2.517974 4.008875 14 H 3.842662 3.312453 2.163618 3.389777 4.922754 15 H 3.508623 3.286385 2.126509 3.011831 4.546500 16 C 2.514961 1.514238 2.555235 2.917811 3.488396 17 H 3.395938 2.165924 3.327258 3.849414 4.302822 18 H 2.987100 2.125151 3.266590 3.481552 3.842274 19 O 3.530567 3.809504 2.939661 3.061458 4.000886 20 O 3.045837 2.879967 3.868406 3.560725 3.220328 21 C 3.413652 3.726098 3.788294 3.440902 3.530283 22 H 4.493192 4.733783 4.796150 4.519285 4.526944 23 H 3.115706 3.798145 3.852014 3.143072 2.971542 6 7 8 9 10 6 H 0.000000 7 C 3.901037 0.000000 8 H 4.820880 1.078628 0.000000 9 C 3.437710 1.380921 2.235734 0.000000 10 H 4.009130 2.243626 2.791685 1.077106 0.000000 11 H 2.474737 3.733078 4.481890 2.689269 2.516853 12 H 4.275657 2.610787 2.484974 3.685837 4.434770 13 C 3.491696 3.165461 3.423253 2.822900 2.709554 14 H 4.297051 3.300599 3.423504 2.785941 2.289717 15 H 3.868986 4.244723 4.466028 3.877064 3.684770 16 C 4.003979 2.791102 2.708378 3.166666 3.410323 17 H 4.930624 2.773815 2.297788 3.312132 3.429073 18 H 4.517697 3.836107 3.678723 4.244550 4.458145 19 O 3.247526 2.262011 3.272170 1.390428 2.078943 20 O 4.044418 1.395582 2.078617 2.259986 3.280212 21 C 3.574910 2.266755 3.221725 2.263830 3.227404 22 H 4.570761 3.043135 3.846578 3.035367 3.856193 23 H 3.019869 2.959107 3.942791 2.959796 3.940895 11 12 13 14 15 11 H 0.000000 12 H 4.879972 0.000000 13 C 2.215207 3.533787 0.000000 14 H 2.502640 4.187697 1.100276 0.000000 15 H 2.593734 4.228816 1.100543 1.749809 0.000000 16 C 3.533457 2.214988 1.553286 2.194995 2.178409 17 H 4.200647 2.504526 2.193453 2.320595 2.879402 18 H 4.215357 2.589249 2.179332 2.898725 2.277034 19 O 3.064798 4.478325 3.931059 4.009827 4.891476 20 O 4.545108 2.984189 4.358837 4.624076 5.392667 21 C 4.180953 4.102442 4.702389 4.953424 5.688409 22 H 5.076914 4.995837 5.684628 5.814190 6.697255 23 H 4.263097 4.193442 4.946882 5.399388 5.818399 16 17 18 19 20 16 C 0.000000 17 H 1.099980 0.000000 18 H 1.100239 1.750906 0.000000 19 O 4.345516 4.625560 5.372304 0.000000 20 O 3.910853 4.004841 4.853685 2.296924 0.000000 21 C 4.683986 4.950398 5.654316 1.427059 1.424659 22 H 5.666251 5.811305 6.664116 2.068458 2.066949 23 H 4.929358 5.396863 5.780187 2.070225 2.071687 21 22 23 21 C 0.000000 22 H 1.098785 0.000000 23 H 1.096644 1.814739 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 -0.699105 0.667951 1.482642 2 6 0 -1.018099 1.357383 0.327324 3 6 0 -1.096008 -1.371609 0.275799 4 6 0 -0.732727 -0.745104 1.450639 5 1 0 -0.224777 1.177921 2.317271 6 1 0 -0.282207 -1.312991 2.261137 7 6 0 0.710268 0.709472 -0.923627 8 1 0 0.367834 1.429749 -1.649836 9 6 0 0.712636 -0.670791 -0.966201 10 1 0 0.332479 -1.361256 -1.700296 11 1 0 -0.958879 -2.446260 0.167781 12 1 0 -0.844161 2.431194 0.274552 13 6 0 -2.093669 -0.737129 -0.667843 14 1 0 -1.941908 -1.096768 -1.696550 15 1 0 -3.097708 -1.086227 -0.382834 16 6 0 -2.062831 0.815269 -0.625338 17 1 0 -1.920595 1.222965 -1.637024 18 1 0 -3.043373 1.188423 -0.293950 19 8 0 1.791017 -1.153940 -0.233432 20 8 0 1.808744 1.142283 -0.179533 21 6 0 2.443183 -0.022161 0.341243 22 1 0 3.500917 -0.023474 0.043711 23 1 0 2.332397 -0.049715 1.431929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9348382 1.0340669 0.9609257 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.2647425131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.004328 0.017041 -0.001361 Ang= 2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488350079 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0092 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 -0.002914262 -0.003326951 0.003778545 2 6 0.000734898 0.000518239 -0.003099286 3 6 0.001461731 0.000113218 -0.003610393 4 6 -0.002404917 0.003338933 0.003704062 5 1 0.000706337 0.000207399 -0.000434727 6 1 0.000612798 -0.000227139 -0.000454945 7 6 0.002675591 0.004261706 0.003279037 8 1 0.000443769 -0.003246403 -0.004527025 9 6 0.001450754 -0.004948541 0.003726165 10 1 0.001023766 0.003302013 -0.004874180 11 1 -0.000683891 -0.000275129 0.001964833 12 1 -0.000688844 0.000023507 0.001864858 13 6 -0.003136910 -0.001609407 0.000107867 14 1 0.000274395 -0.000922693 0.001543986 15 1 0.000639434 0.000359191 -0.000780092 16 6 -0.003273562 0.001786886 0.000367820 17 1 0.000435521 0.000924697 0.001559946 18 1 0.000598844 -0.000433633 -0.000803555 19 8 0.001106733 0.001965637 -0.000279306 20 8 0.001254502 -0.001921226 -0.000372508 21 6 -0.003105846 0.000208944 -0.004192816 22 1 0.000605874 -0.000071994 0.001731969 23 1 0.002183283 -0.000027253 -0.000200257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004948541 RMS 0.002170066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003973124 RMS 0.000895215 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 --- -0.03226 0.00015 0.00211 0.00230 0.00307 Eigenvalues --- 0.00634 0.00935 0.01385 0.01411 0.01506 Eigenvalues --- 0.01594 0.01943 0.02084 0.02159 0.02819 Eigenvalues --- 0.03042 0.03311 0.03570 0.03796 0.03891 Eigenvalues --- 0.04256 0.04407 0.04560 0.05586 0.05749 Eigenvalues --- 0.06033 0.06538 0.07063 0.07789 0.07954 Eigenvalues --- 0.09197 0.09447 0.09908 0.10918 0.11265 Eigenvalues --- 0.11716 0.11974 0.12866 0.14925 0.17506 Eigenvalues --- 0.22244 0.22840 0.23525 0.25246 0.26107 Eigenvalues --- 0.28134 0.28337 0.29713 0.30078 0.30414 Eigenvalues --- 0.30875 0.32712 0.33715 0.34966 0.35294 Eigenvalues --- 0.35948 0.36113 0.36274 0.36684 0.37835 Eigenvalues --- 0.41883 0.44053 0.46236 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.53675 0.50718 0.17912 -0.17589 -0.14275 D3 D74 D33 D20 D6 1 -0.13467 0.13434 0.12875 0.12760 -0.12555 RFO step: Lambda0=3.034462969D-08 Lambda=-2.96075548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03101361 RMS(Int)= 0.00090050 Iteration 2 RMS(Cart)= 0.00069157 RMS(Int)= 0.00056905 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00056905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 0.00271 0.00000 0.00103 0.00113 2.61404 R2 2.67173 -0.00206 0.00000 -0.00208 -0.00186 2.66987 R3 2.05421 0.00010 0.00000 0.00073 0.00073 2.05494 R4 4.21367 0.00397 0.00000 0.10932 0.10927 4.32295 R5 2.05808 -0.00017 0.00000 -0.00044 -0.00044 2.05764 R6 2.86149 0.00059 0.00000 0.00095 0.00080 2.86230 R7 2.60805 0.00268 0.00000 0.00428 0.00439 2.61244 R8 4.35249 0.00341 0.00000 0.03848 0.03754 4.39003 R9 2.05741 -0.00003 0.00000 0.00006 0.00006 2.05747 R10 2.85864 0.00061 0.00000 0.00260 0.00183 2.86048 R11 2.05483 0.00006 0.00000 0.00028 0.00028 2.05511 R12 2.03831 0.00076 0.00000 0.00308 0.00310 2.04141 R13 2.60956 0.00124 0.00000 -0.00128 -0.00171 2.60785 R14 2.63727 -0.00021 0.00000 -0.00858 -0.00866 2.62861 R15 4.34219 0.00061 0.00000 0.04402 0.04445 4.38664 R16 2.03544 0.00087 0.00000 0.00504 0.00498 2.04042 R17 2.62753 -0.00038 0.00000 -0.00324 -0.00312 2.62441 R18 4.32694 0.00062 0.00000 0.04427 0.04510 4.37203 R19 2.07922 -0.00052 0.00000 -0.00304 -0.00274 2.07648 R20 2.07972 -0.00092 0.00000 -0.00302 -0.00302 2.07671 R21 2.93529 0.00075 0.00000 0.00892 0.00922 2.94450 R22 2.07866 -0.00051 0.00000 -0.00300 -0.00290 2.07576 R23 2.07915 -0.00094 0.00000 -0.00263 -0.00263 2.07652 R24 2.69675 -0.00141 0.00000 -0.00294 -0.00296 2.69379 R25 2.69221 -0.00145 0.00000 -0.00010 -0.00020 2.69201 R26 2.07640 0.00005 0.00000 0.00216 0.00216 2.07856 R27 2.07236 -0.00034 0.00000 0.00090 0.00090 2.07326 A1 2.06456 -0.00016 0.00000 0.00276 0.00269 2.06726 A2 2.10399 -0.00028 0.00000 -0.00648 -0.00651 2.09748 A3 2.09052 0.00031 0.00000 0.00025 0.00020 2.09072 A4 1.71636 0.00128 0.00000 0.00073 0.00113 1.71749 A5 2.08893 -0.00031 0.00000 -0.00932 -0.00934 2.07960 A6 2.10173 -0.00017 0.00000 -0.00102 -0.00099 2.10074 A7 1.70673 0.00008 0.00000 0.01581 0.01582 1.72255 A8 1.64868 -0.00021 0.00000 -0.00548 -0.00602 1.64266 A9 2.01828 -0.00001 0.00000 0.00604 0.00602 2.02430 A10 1.68525 0.00140 0.00000 0.01711 0.01745 1.70271 A11 2.09368 -0.00029 0.00000 -0.01240 -0.01274 2.08094 A12 2.11089 -0.00021 0.00000 -0.00467 -0.00453 2.10636 A13 1.71927 -0.00010 0.00000 0.01445 0.01468 1.73395 A14 1.62471 -0.00007 0.00000 0.00436 0.00367 1.62838 A15 2.02103 0.00004 0.00000 0.00416 0.00373 2.02476 A16 2.07058 0.00000 0.00000 -0.00040 -0.00049 2.07008 A17 2.08892 0.00028 0.00000 0.00162 0.00149 2.09041 A18 2.10190 -0.00039 0.00000 -0.00562 -0.00566 2.09625 A19 1.50836 0.00048 0.00000 0.02748 0.02723 1.53559 A20 1.88500 -0.00033 0.00000 -0.01008 -0.01053 1.87447 A21 1.79351 0.00171 0.00000 0.01278 0.01254 1.80605 A22 2.27475 -0.00111 0.00000 -0.04533 -0.04550 2.22925 A23 1.98424 0.00089 0.00000 0.02616 0.02590 2.01014 A24 1.90188 -0.00058 0.00000 0.00450 0.00481 1.90669 A25 1.82588 0.00014 0.00000 0.00232 0.00093 1.82682 A26 1.86101 -0.00047 0.00000 0.00127 0.00199 1.86300 A27 1.46592 0.00063 0.00000 0.05696 0.05775 1.52366 A28 1.79170 0.00170 0.00000 0.01894 0.01839 1.81009 A29 2.29313 -0.00106 0.00000 -0.05624 -0.05768 2.23545 A30 1.90964 -0.00056 0.00000 0.00017 -0.00025 1.90939 A31 1.99343 0.00093 0.00000 0.02109 0.01916 2.01259 A32 1.84982 -0.00002 0.00000 -0.01856 -0.02125 1.82857 A33 1.93389 -0.00015 0.00000 -0.00795 -0.00830 1.92559 A34 1.88293 0.00032 0.00000 0.00329 0.00311 1.88604 A35 1.97037 -0.00023 0.00000 -0.00093 -0.00084 1.96952 A36 1.83825 -0.00006 0.00000 -0.00013 0.00012 1.83837 A37 1.92786 0.00011 0.00000 0.00612 0.00614 1.93400 A38 1.90503 0.00002 0.00000 -0.00030 -0.00013 1.90490 A39 1.74801 0.00140 0.00000 0.03254 0.03215 1.78016 A40 1.97004 -0.00019 0.00000 -0.00073 -0.00080 1.96923 A41 1.93556 -0.00012 0.00000 -0.00799 -0.00821 1.92735 A42 1.87965 0.00024 0.00000 0.00404 0.00408 1.88373 A43 1.92605 0.00001 0.00000 0.00700 0.00704 1.93309 A44 1.90658 0.00009 0.00000 -0.00133 -0.00124 1.90534 A45 1.84061 0.00000 0.00000 -0.00103 -0.00087 1.83974 A46 1.73885 0.00134 0.00000 0.02755 0.02709 1.76594 A47 1.86615 0.00044 0.00000 -0.00259 -0.00253 1.86362 A48 1.86705 0.00039 0.00000 -0.00289 -0.00332 1.86373 A49 1.87288 0.00033 0.00000 0.00533 0.00504 1.87792 A50 1.90703 0.00040 0.00000 0.00650 0.00641 1.91344 A51 1.91178 0.00045 0.00000 0.00370 0.00386 1.91564 A52 1.90782 0.00043 0.00000 0.00641 0.00630 1.91413 A53 1.91676 0.00046 0.00000 0.00090 0.00107 1.91783 A54 1.94607 -0.00198 0.00000 -0.02176 -0.02176 1.92431 D1 -1.15309 0.00049 0.00000 0.00321 0.00350 -1.14960 D2 -2.96753 -0.00032 0.00000 -0.01330 -0.01319 -2.98072 D3 0.59592 0.00100 0.00000 -0.00311 -0.00319 0.59273 D4 1.75386 -0.00012 0.00000 -0.01334 -0.01314 1.74071 D5 -0.06058 -0.00093 0.00000 -0.02984 -0.02984 -0.09042 D6 -2.78031 0.00038 0.00000 -0.01966 -0.01983 -2.80015 D7 -0.01263 -0.00002 0.00000 0.00955 0.00951 -0.00313 D8 2.90726 -0.00061 0.00000 -0.01324 -0.01349 2.89378 D9 -2.92145 0.00067 0.00000 0.02690 0.02701 -2.89444 D10 -0.00155 0.00008 0.00000 0.00411 0.00402 0.00247 D11 -3.00143 -0.00139 0.00000 -0.04183 -0.04222 -3.04365 D12 0.98805 -0.00032 0.00000 -0.00162 -0.00163 0.98642 D13 -1.02067 -0.00032 0.00000 -0.00856 -0.00856 -1.02922 D14 -0.87760 -0.00137 0.00000 -0.04729 -0.04753 -0.92513 D15 3.11188 -0.00029 0.00000 -0.00708 -0.00694 3.10493 D16 1.10316 -0.00030 0.00000 -0.01402 -0.01387 1.08930 D17 1.15853 -0.00140 0.00000 -0.03970 -0.04008 1.11845 D18 -1.13517 -0.00032 0.00000 0.00050 0.00050 -1.13467 D19 3.13930 -0.00033 0.00000 -0.00644 -0.00642 3.13288 D20 -0.57277 -0.00089 0.00000 0.00199 0.00202 -0.57075 D21 -2.74425 -0.00066 0.00000 -0.00053 -0.00033 -2.74459 D22 1.53322 -0.00074 0.00000 0.00263 0.00274 1.53596 D23 1.21425 0.00046 0.00000 -0.00075 -0.00057 1.21369 D24 -0.95723 0.00068 0.00000 -0.00327 -0.00292 -0.96015 D25 -2.96294 0.00061 0.00000 -0.00012 0.00016 -2.96278 D26 2.97441 0.00044 0.00000 0.01526 0.01521 2.98962 D27 0.80293 0.00067 0.00000 0.01274 0.01286 0.81578 D28 -1.20278 0.00060 0.00000 0.01590 0.01593 -1.18685 D29 1.13849 -0.00023 0.00000 0.00120 0.00069 1.13919 D30 -1.77970 0.00028 0.00000 0.02321 0.02283 -1.75688 D31 2.94974 0.00046 0.00000 0.02571 0.02534 2.97508 D32 0.03154 0.00096 0.00000 0.04772 0.04748 0.07901 D33 -0.56486 -0.00097 0.00000 -0.01365 -0.01352 -0.57837 D34 2.80013 -0.00047 0.00000 0.00836 0.00862 2.80875 D35 -1.00263 0.00044 0.00000 0.00605 0.00624 -0.99639 D36 2.98578 0.00142 0.00000 0.04759 0.04787 3.03365 D37 1.00449 0.00037 0.00000 0.01496 0.01488 1.01937 D38 -3.12668 0.00041 0.00000 0.01139 0.01141 -3.11527 D39 0.86173 0.00139 0.00000 0.05293 0.05304 0.91477 D40 -1.11956 0.00035 0.00000 0.02029 0.02005 -1.09951 D41 1.12036 0.00040 0.00000 0.00434 0.00477 1.12513 D42 -1.17441 0.00138 0.00000 0.04588 0.04639 -1.12802 D43 3.12748 0.00034 0.00000 0.01324 0.01341 3.14089 D44 2.70144 0.00077 0.00000 0.01184 0.01155 2.71299 D45 -1.57787 0.00080 0.00000 0.00932 0.00905 -1.56883 D46 0.52862 0.00090 0.00000 0.01061 0.01048 0.53910 D47 0.96417 -0.00081 0.00000 -0.01025 -0.01049 0.95368 D48 2.96804 -0.00077 0.00000 -0.01276 -0.01299 2.95504 D49 -1.20865 -0.00067 0.00000 -0.01148 -0.01156 -1.22021 D50 -0.79843 -0.00067 0.00000 -0.02926 -0.02941 -0.82784 D51 1.20544 -0.00064 0.00000 -0.03177 -0.03191 1.17353 D52 -2.97125 -0.00053 0.00000 -0.03049 -0.03048 -3.00173 D53 -0.70871 0.00122 0.00000 0.05127 0.05127 -0.65743 D54 1.22302 0.00091 0.00000 0.05059 0.04904 1.27206 D55 -2.49541 -0.00088 0.00000 0.02450 0.02363 -2.47178 D56 0.00967 -0.00004 0.00000 -0.00289 -0.00301 0.00666 D57 1.69828 -0.00002 0.00000 0.05486 0.05326 1.75154 D58 -1.91626 -0.00151 0.00000 -0.02540 -0.02510 -1.94136 D59 -1.75214 0.00015 0.00000 -0.00962 -0.00907 -1.76121 D60 -0.06352 0.00017 0.00000 0.04813 0.04720 -0.01632 D61 2.60511 -0.00132 0.00000 -0.03213 -0.03116 2.57396 D62 1.94582 0.00150 0.00000 0.00914 0.00862 1.95445 D63 -2.64875 0.00152 0.00000 0.06689 0.06489 -2.58385 D64 0.01989 0.00003 0.00000 -0.01337 -0.01346 0.00643 D65 1.91312 0.00029 0.00000 0.02780 0.02721 1.94033 D66 -2.76977 0.00179 0.00000 0.07048 0.07043 -2.69934 D67 -0.08334 0.00008 0.00000 0.03126 0.03110 -0.05224 D68 0.42818 -0.00130 0.00000 -0.07330 -0.07404 0.35414 D69 0.72293 -0.00122 0.00000 -0.05767 -0.05775 0.66518 D70 -1.14288 -0.00098 0.00000 -0.10115 -0.09842 -1.24130 D71 2.48921 0.00090 0.00000 -0.01236 -0.01069 2.47852 D72 -1.91985 -0.00020 0.00000 -0.02041 -0.02070 -1.94055 D73 0.05170 -0.00014 0.00000 -0.00985 -0.00964 0.04207 D74 2.80919 -0.00186 0.00000 -0.09711 -0.09913 2.71006 D75 -0.46306 0.00133 0.00000 0.08836 0.08898 -0.37408 D76 -0.58896 -0.00030 0.00000 -0.02617 -0.02718 -0.61613 D77 -2.62062 -0.00057 0.00000 -0.02604 -0.02682 -2.64744 D78 1.60784 -0.00062 0.00000 -0.02871 -0.02986 1.57798 D79 0.02376 -0.00003 0.00000 -0.00507 -0.00502 0.01874 D80 2.20043 -0.00033 0.00000 -0.01073 -0.01100 2.18943 D81 -2.06680 -0.00027 0.00000 -0.00879 -0.00879 -2.07559 D82 -2.15236 0.00024 0.00000 0.00138 0.00181 -2.15054 D83 0.02432 -0.00005 0.00000 -0.00428 -0.00417 0.02015 D84 2.04028 0.00001 0.00000 -0.00234 -0.00197 2.03831 D85 2.11760 0.00024 0.00000 -0.00173 -0.00172 2.11587 D86 -1.98891 -0.00006 0.00000 -0.00739 -0.00771 -1.99662 D87 0.02705 0.00000 0.00000 -0.00545 -0.00550 0.02154 D88 0.56985 0.00051 0.00000 0.04231 0.04267 0.61251 D89 -1.62641 0.00084 0.00000 0.04394 0.04456 -1.58185 D90 2.59980 0.00073 0.00000 0.04253 0.04293 2.64272 D91 -0.10186 0.00015 0.00000 0.02863 0.02836 -0.07349 D92 -2.16855 -0.00077 0.00000 0.01445 0.01438 -2.15417 D93 1.97813 0.00114 0.00000 0.03487 0.03477 2.01290 D94 0.11371 -0.00012 0.00000 -0.03664 -0.03642 0.07729 D95 2.17989 0.00078 0.00000 -0.02240 -0.02236 2.15753 D96 -1.96307 -0.00111 0.00000 -0.04471 -0.04463 -2.00770 Item Value Threshold Converged? Maximum Force 0.003973 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.174173 0.001800 NO RMS Displacement 0.030948 0.001200 NO Predicted change in Energy=-1.678715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688274 0.661783 1.536667 2 6 0 -1.032068 1.364807 0.396032 3 6 0 -1.100527 -1.366766 0.314933 4 6 0 -0.722181 -0.749964 1.492881 5 1 0 -0.181755 1.164840 2.356956 6 1 0 -0.243447 -1.326325 2.281116 7 6 0 0.707292 0.709607 -0.937563 8 1 0 0.344566 1.400315 -1.684777 9 6 0 0.694032 -0.669523 -0.985153 10 1 0 0.308049 -1.305201 -1.767954 11 1 0 -0.981541 -2.444584 0.217143 12 1 0 -0.866439 2.440569 0.365896 13 6 0 -2.123769 -0.726317 -0.598353 14 1 0 -1.990551 -1.081744 -1.629537 15 1 0 -3.119296 -1.079734 -0.295531 16 6 0 -2.095093 0.830542 -0.541379 17 1 0 -1.968049 1.254626 -1.546661 18 1 0 -3.070084 1.196778 -0.191058 19 8 0 1.801840 -1.165067 -0.309945 20 8 0 1.831205 1.133382 -0.236054 21 6 0 2.496698 -0.039869 0.222152 22 1 0 3.535283 -0.041785 -0.140039 23 1 0 2.476705 -0.076111 1.318491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383288 0.000000 3 C 2.403663 2.733634 0.000000 4 C 1.412832 2.402366 1.382443 0.000000 5 H 1.087429 2.146681 3.379796 2.169138 0.000000 6 H 2.169020 3.379002 2.145250 1.087517 2.493082 7 C 2.841075 2.287605 3.024613 3.175028 3.442600 8 H 3.462642 2.495224 3.707273 3.982355 4.082654 9 C 3.169025 3.004262 2.323104 2.855308 3.911723 10 H 3.972683 3.688861 2.515213 3.464492 4.832793 11 H 3.387723 3.813925 1.088767 2.136940 4.271580 12 H 2.136943 1.088854 3.814864 3.386798 2.461827 13 C 2.923315 2.559963 1.513700 2.517590 4.010204 14 H 3.841960 3.317715 2.157393 3.386492 4.920468 15 H 3.507093 3.287943 2.128493 3.008874 4.550049 16 C 2.515133 1.514662 2.559413 2.919092 3.488977 17 H 3.390604 2.159226 3.330139 3.848295 4.293847 18 H 2.990698 2.127539 3.272146 3.483978 3.851732 19 O 3.598336 3.863897 2.975717 3.129405 4.058999 20 O 3.116524 2.941330 3.892220 3.613307 3.282788 21 C 3.516293 3.802044 3.835270 3.532729 3.630816 22 H 4.598346 4.809009 4.842862 4.614536 4.637596 23 H 3.257174 3.903673 3.933130 3.273738 3.112198 6 7 8 9 10 6 H 0.000000 7 C 3.925407 0.000000 8 H 4.848570 1.080266 0.000000 9 C 3.461036 1.380015 2.212652 0.000000 10 H 4.086510 2.215490 2.707041 1.079744 0.000000 11 H 2.460746 3.759578 4.489890 2.721011 2.627137 12 H 4.271495 2.678033 2.598830 3.732703 4.468056 13 C 3.490982 3.192467 3.434466 2.844792 2.759857 14 H 4.290151 3.311514 3.408290 2.791441 2.313581 15 H 3.869163 4.272789 4.480958 3.896835 3.737052 16 C 4.005889 2.832834 2.753894 3.197866 3.441071 17 H 4.928228 2.797408 2.321311 3.332313 3.432536 18 H 4.524110 3.881131 3.732621 4.275773 4.489798 19 O 3.304966 2.259722 3.254996 1.388780 2.092090 20 O 4.085399 1.391000 2.092880 2.259375 3.257822 21 C 3.660970 2.260228 3.215926 2.259127 3.217417 22 H 4.668066 3.032848 3.827080 3.030013 3.829017 23 H 3.144664 2.972870 3.968056 2.972682 3.967352 11 12 13 14 15 11 H 0.000000 12 H 4.888772 0.000000 13 C 2.218595 3.541160 0.000000 14 H 2.507122 4.201436 1.098825 0.000000 15 H 2.587595 4.231476 1.098945 1.747467 0.000000 16 C 3.541441 2.219217 1.558165 2.202692 2.181419 17 H 4.215253 2.505569 2.201743 2.337948 2.887895 18 H 4.217602 2.590997 2.181673 2.902805 2.279440 19 O 3.108407 4.536196 3.960566 4.016279 4.921897 20 O 4.573704 3.057509 4.385380 4.631889 5.422996 21 C 4.228573 4.181378 4.742695 4.964843 5.734868 22 H 5.128618 5.078701 5.718697 5.816783 6.736835 23 H 4.333832 4.291587 5.026074 5.445966 5.909954 16 17 18 19 20 16 C 0.000000 17 H 1.098444 0.000000 18 H 1.098846 1.747996 0.000000 19 O 4.384301 4.647197 5.415542 0.000000 20 O 3.949778 4.020786 4.901906 2.299824 0.000000 21 C 4.735519 4.973769 5.717439 1.425492 1.424553 22 H 5.711668 5.826313 6.720678 2.072548 2.072225 23 H 5.018214 5.453053 5.887772 2.071973 2.072717 21 22 23 21 C 0.000000 22 H 1.099929 0.000000 23 H 1.097121 1.802520 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 -0.774233 0.689910 1.479490 2 6 0 -1.064661 1.363591 0.306762 3 6 0 -1.104477 -1.369667 0.285053 4 6 0 -0.793241 -0.722735 1.466477 5 1 0 -0.315439 1.216378 2.313061 6 1 0 -0.350912 -1.276358 2.291425 7 6 0 0.747289 0.696139 -0.919811 8 1 0 0.417660 1.366167 -1.700440 9 6 0 0.748805 -0.683777 -0.936304 10 1 0 0.409618 -1.340766 -1.723174 11 1 0 -0.970979 -2.448157 0.218342 12 1 0 -0.907285 2.440019 0.260498 13 6 0 -2.084645 -0.760282 -0.694340 14 1 0 -1.894967 -1.137455 -1.708824 15 1 0 -3.091348 -1.116824 -0.435291 16 6 0 -2.072837 0.797674 -0.671767 17 1 0 -1.897614 1.200296 -1.678629 18 1 0 -3.067910 1.161843 -0.380778 19 8 0 1.824478 -1.152803 -0.193572 20 8 0 1.829487 1.146905 -0.171122 21 6 0 2.480751 -0.008966 0.347692 22 1 0 3.536698 -0.008551 0.039761 23 1 0 2.404252 -0.020734 1.442079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9250847 1.0083955 0.9405421 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6094960930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.007427 0.008230 -0.002640 Ang= 1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490123347 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0093 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 -0.000427179 -0.000367167 0.000092902 2 6 -0.000380417 0.000080956 0.000336206 3 6 0.000084081 0.000165207 0.000372360 4 6 -0.000421251 0.000345440 -0.000147607 5 1 0.000050138 -0.000014874 -0.000020128 6 1 0.000080666 0.000014371 -0.000025829 7 6 0.000677826 0.001358514 0.000480114 8 1 0.000209492 -0.000619963 -0.000781335 9 6 0.000495855 -0.001552918 0.000251429 10 1 0.000176516 0.000568083 -0.000785370 11 1 -0.000104368 -0.000059432 0.000290550 12 1 -0.000214467 0.000025268 0.000337421 13 6 -0.000522363 0.000171264 -0.000348108 14 1 -0.000093209 -0.000244640 0.000385329 15 1 0.000030132 0.000084493 -0.000126990 16 6 -0.000555268 -0.000150708 -0.000051572 17 1 0.000037431 0.000310975 0.000288058 18 1 0.000040351 -0.000095664 -0.000150676 19 8 0.000399418 0.000881985 0.000409898 20 8 0.000507830 -0.000968808 0.000160322 21 6 -0.000329288 0.000027625 -0.000710986 22 1 -0.000007433 0.000012534 -0.000020040 23 1 0.000265506 0.000027460 -0.000235946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552918 RMS 0.000432383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209121 RMS 0.000217572 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03234 0.00017 0.00202 0.00284 0.00309 Eigenvalues --- 0.00652 0.00936 0.01388 0.01410 0.01502 Eigenvalues --- 0.01608 0.01945 0.02080 0.02117 0.02817 Eigenvalues --- 0.03040 0.03308 0.03574 0.03775 0.03890 Eigenvalues --- 0.04232 0.04401 0.04549 0.05573 0.05745 Eigenvalues --- 0.06011 0.06423 0.07057 0.07756 0.07932 Eigenvalues --- 0.09175 0.09438 0.09903 0.10912 0.11252 Eigenvalues --- 0.11710 0.11957 0.12855 0.14916 0.17416 Eigenvalues --- 0.22233 0.22796 0.23519 0.25241 0.26096 Eigenvalues --- 0.28101 0.28296 0.29703 0.30075 0.30408 Eigenvalues --- 0.30851 0.32711 0.33709 0.34966 0.35294 Eigenvalues --- 0.35948 0.36113 0.36249 0.36653 0.37817 Eigenvalues --- 0.41875 0.44047 0.46230 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 -0.54553 -0.51022 -0.17262 0.16607 0.14072 D3 D74 D20 D33 D6 1 0.13542 -0.13004 -0.12829 -0.12777 0.12707 RFO step: Lambda0=9.286974354D-06 Lambda=-2.47799048D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01966858 RMS(Int)= 0.00037182 Iteration 2 RMS(Cart)= 0.00045848 RMS(Int)= 0.00010488 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61404 -0.00008 0.00000 0.00082 0.00081 2.61484 R2 2.66987 -0.00040 0.00000 -0.00275 -0.00277 2.66709 R3 2.05494 0.00000 0.00000 -0.00002 -0.00002 2.05492 R4 4.32295 0.00121 0.00000 0.01843 0.01841 4.34136 R5 2.05764 -0.00002 0.00000 0.00010 0.00010 2.05773 R6 2.86230 0.00017 0.00000 0.00077 0.00074 2.86304 R7 2.61244 -0.00022 0.00000 0.00102 0.00101 2.61345 R8 4.39003 0.00085 0.00000 -0.00614 -0.00618 4.38385 R9 2.05747 0.00002 0.00000 0.00018 0.00018 2.05766 R10 2.86048 0.00033 0.00000 0.00183 0.00178 2.86226 R11 2.05511 0.00001 0.00000 -0.00008 -0.00008 2.05503 R12 2.04141 0.00014 0.00000 0.00110 0.00110 2.04251 R13 2.60785 0.00056 0.00000 0.00396 0.00387 2.61172 R14 2.62861 0.00008 0.00000 -0.00211 -0.00212 2.62649 R15 4.38664 0.00026 0.00000 0.02071 0.02076 4.40740 R16 2.04042 0.00021 0.00000 0.00160 0.00159 2.04201 R17 2.62441 0.00011 0.00000 -0.00038 -0.00038 2.62403 R18 4.37203 0.00024 0.00000 0.02737 0.02743 4.39946 R19 2.07648 -0.00018 0.00000 -0.00100 -0.00099 2.07548 R20 2.07671 -0.00009 0.00000 -0.00030 -0.00030 2.07640 R21 2.94450 -0.00007 0.00000 0.00007 0.00018 2.94469 R22 2.07576 -0.00003 0.00000 -0.00027 -0.00028 2.07548 R23 2.07652 -0.00012 0.00000 -0.00030 -0.00030 2.07621 R24 2.69379 -0.00056 0.00000 -0.00370 -0.00370 2.69009 R25 2.69201 -0.00061 0.00000 -0.00306 -0.00306 2.68896 R26 2.07856 0.00000 0.00000 0.00178 0.00178 2.08035 R27 2.07326 -0.00024 0.00000 -0.00032 -0.00032 2.07293 A1 2.06726 0.00002 0.00000 0.00044 0.00045 2.06771 A2 2.09748 -0.00001 0.00000 -0.00017 -0.00017 2.09730 A3 2.09072 -0.00002 0.00000 0.00031 0.00030 2.09102 A4 1.71749 0.00020 0.00000 -0.00355 -0.00351 1.71398 A5 2.07960 -0.00003 0.00000 -0.00233 -0.00234 2.07726 A6 2.10074 -0.00003 0.00000 0.00117 0.00116 2.10191 A7 1.72255 0.00004 0.00000 0.00851 0.00852 1.73108 A8 1.64266 -0.00007 0.00000 -0.00029 -0.00034 1.64232 A9 2.02430 -0.00001 0.00000 -0.00067 -0.00066 2.02364 A10 1.70271 0.00027 0.00000 0.00243 0.00246 1.70516 A11 2.08094 -0.00003 0.00000 -0.00283 -0.00287 2.07807 A12 2.10636 -0.00005 0.00000 -0.00090 -0.00091 2.10545 A13 1.73395 -0.00008 0.00000 0.00323 0.00326 1.73720 A14 1.62838 -0.00002 0.00000 0.00523 0.00518 1.63355 A15 2.02476 0.00001 0.00000 -0.00056 -0.00058 2.02418 A16 2.07008 0.00013 0.00000 -0.00038 -0.00037 2.06972 A17 2.09041 -0.00006 0.00000 0.00024 0.00023 2.09064 A18 2.09625 -0.00006 0.00000 0.00007 0.00006 2.09631 A19 1.53559 0.00003 0.00000 0.01315 0.01318 1.54877 A20 1.87447 -0.00016 0.00000 -0.00223 -0.00224 1.87223 A21 1.80605 0.00060 0.00000 0.00359 0.00362 1.80967 A22 2.22925 -0.00011 0.00000 -0.01289 -0.01292 2.21633 A23 2.01014 0.00020 0.00000 0.00546 0.00550 2.01564 A24 1.90669 -0.00029 0.00000 -0.00053 -0.00067 1.90603 A25 1.82682 0.00006 0.00000 -0.00682 -0.00696 1.81986 A26 1.86300 -0.00016 0.00000 0.00005 0.00008 1.86308 A27 1.52366 0.00004 0.00000 0.01708 0.01715 1.54081 A28 1.81009 0.00053 0.00000 0.00180 0.00182 1.81191 A29 2.23545 -0.00010 0.00000 -0.01398 -0.01408 2.22138 A30 1.90939 -0.00029 0.00000 -0.00157 -0.00173 1.90766 A31 2.01259 0.00023 0.00000 0.00527 0.00528 2.01787 A32 1.82857 0.00003 0.00000 -0.00827 -0.00847 1.82009 A33 1.92559 -0.00010 0.00000 -0.00233 -0.00238 1.92320 A34 1.88604 0.00012 0.00000 0.00032 0.00031 1.88635 A35 1.96952 -0.00010 0.00000 -0.00060 -0.00061 1.96891 A36 1.83837 -0.00005 0.00000 -0.00062 -0.00062 1.83776 A37 1.93400 0.00021 0.00000 0.00346 0.00351 1.93751 A38 1.90490 -0.00008 0.00000 -0.00029 -0.00028 1.90462 A39 1.78016 0.00032 0.00000 0.00207 0.00203 1.78219 A40 1.96923 -0.00002 0.00000 -0.00041 -0.00043 1.96880 A41 1.92735 -0.00010 0.00000 -0.00327 -0.00332 1.92403 A42 1.88373 0.00005 0.00000 0.00145 0.00145 1.88518 A43 1.93309 0.00013 0.00000 0.00365 0.00369 1.93678 A44 1.90534 -0.00006 0.00000 -0.00044 -0.00043 1.90491 A45 1.83974 0.00001 0.00000 -0.00103 -0.00103 1.83871 A46 1.76594 0.00032 0.00000 0.00687 0.00683 1.77277 A47 1.86362 0.00025 0.00000 0.00268 0.00199 1.86562 A48 1.86373 0.00027 0.00000 0.00278 0.00207 1.86580 A49 1.87792 0.00007 0.00000 0.00214 0.00161 1.87953 A50 1.91344 0.00002 0.00000 0.00176 0.00189 1.91533 A51 1.91564 0.00004 0.00000 -0.00097 -0.00085 1.91479 A52 1.91413 0.00001 0.00000 0.00143 0.00156 1.91568 A53 1.91783 -0.00002 0.00000 -0.00198 -0.00185 1.91599 A54 1.92431 -0.00012 0.00000 -0.00226 -0.00226 1.92205 D1 -1.14960 0.00005 0.00000 0.00032 0.00035 -1.14924 D2 -2.98072 -0.00011 0.00000 -0.00688 -0.00686 -2.98759 D3 0.59273 0.00008 0.00000 -0.00194 -0.00194 0.59079 D4 1.74071 0.00002 0.00000 0.00298 0.00300 1.74372 D5 -0.09042 -0.00014 0.00000 -0.00422 -0.00422 -0.09463 D6 -2.80015 0.00005 0.00000 0.00073 0.00071 -2.79944 D7 -0.00313 -0.00002 0.00000 0.00176 0.00176 -0.00137 D8 2.89378 -0.00001 0.00000 0.00142 0.00141 2.89518 D9 -2.89444 0.00001 0.00000 -0.00082 -0.00081 -2.89524 D10 0.00247 0.00002 0.00000 -0.00116 -0.00116 0.00131 D11 -3.04365 -0.00025 0.00000 -0.00742 -0.00746 -3.05111 D12 0.98642 -0.00011 0.00000 0.00188 0.00186 0.98827 D13 -1.02922 0.00001 0.00000 0.00175 0.00188 -1.02735 D14 -0.92513 -0.00022 0.00000 -0.00854 -0.00859 -0.93372 D15 3.10493 -0.00008 0.00000 0.00076 0.00073 3.10566 D16 1.08930 0.00004 0.00000 0.00063 0.00074 1.09004 D17 1.11845 -0.00024 0.00000 -0.00794 -0.00797 1.11048 D18 -1.13467 -0.00010 0.00000 0.00137 0.00135 -1.13332 D19 3.13288 0.00002 0.00000 0.00123 0.00137 3.13424 D20 -0.57075 -0.00001 0.00000 0.00464 0.00465 -0.56611 D21 -2.74459 -0.00008 0.00000 0.00266 0.00266 -2.74193 D22 1.53596 -0.00007 0.00000 0.00481 0.00483 1.54079 D23 1.21369 0.00017 0.00000 0.00052 0.00054 1.21422 D24 -0.96015 0.00010 0.00000 -0.00146 -0.00145 -0.96160 D25 -2.96278 0.00011 0.00000 0.00070 0.00072 -2.96206 D26 2.98962 0.00018 0.00000 0.00984 0.00985 2.99946 D27 0.81578 0.00011 0.00000 0.00787 0.00786 0.82364 D28 -1.18685 0.00012 0.00000 0.01002 0.01003 -1.17682 D29 1.13919 0.00008 0.00000 0.00367 0.00363 1.14281 D30 -1.75688 0.00007 0.00000 0.00399 0.00396 -1.75291 D31 2.97508 0.00014 0.00000 0.00817 0.00815 2.98323 D32 0.07901 0.00013 0.00000 0.00849 0.00848 0.08750 D33 -0.57837 -0.00006 0.00000 -0.00383 -0.00382 -0.58220 D34 2.80875 -0.00006 0.00000 -0.00351 -0.00349 2.80526 D35 -0.99639 0.00015 0.00000 0.00064 0.00068 -0.99571 D36 3.03365 0.00027 0.00000 0.00950 0.00952 3.04317 D37 1.01937 -0.00001 0.00000 -0.00029 -0.00041 1.01896 D38 -3.11527 0.00013 0.00000 0.00211 0.00216 -3.11311 D39 0.91477 0.00025 0.00000 0.01097 0.01100 0.92577 D40 -1.09951 -0.00003 0.00000 0.00118 0.00107 -1.09844 D41 1.12513 0.00014 0.00000 0.00108 0.00113 1.12626 D42 -1.12802 0.00026 0.00000 0.00994 0.00997 -1.11805 D43 3.14089 -0.00002 0.00000 0.00015 0.00004 3.14093 D44 2.71299 0.00016 0.00000 0.00842 0.00842 2.72142 D45 -1.56883 0.00012 0.00000 0.00663 0.00661 -1.56222 D46 0.53910 0.00004 0.00000 0.00610 0.00609 0.54519 D47 0.95368 -0.00014 0.00000 0.00250 0.00251 0.95619 D48 2.95504 -0.00018 0.00000 0.00071 0.00069 2.95574 D49 -1.22021 -0.00026 0.00000 0.00018 0.00017 -1.22004 D50 -0.82784 -0.00004 0.00000 -0.00372 -0.00371 -0.83155 D51 1.17353 -0.00008 0.00000 -0.00551 -0.00553 1.16800 D52 -3.00173 -0.00016 0.00000 -0.00604 -0.00604 -3.00777 D53 -0.65743 0.00027 0.00000 0.01423 0.01418 -0.64325 D54 1.27206 0.00005 0.00000 0.01880 0.01859 1.29066 D55 -2.47178 -0.00043 0.00000 0.00356 0.00333 -2.46846 D56 0.00666 -0.00002 0.00000 -0.00186 -0.00186 0.00480 D57 1.75154 -0.00015 0.00000 0.01497 0.01489 1.76643 D58 -1.94136 -0.00042 0.00000 -0.00324 -0.00320 -1.94457 D59 -1.76121 0.00013 0.00000 -0.01161 -0.01156 -1.77277 D60 -0.01632 0.00000 0.00000 0.00522 0.00519 -0.01113 D61 2.57396 -0.00027 0.00000 -0.01299 -0.01291 2.56105 D62 1.95445 0.00045 0.00000 0.00094 0.00090 1.95535 D63 -2.58385 0.00032 0.00000 0.01777 0.01765 -2.56620 D64 0.00643 0.00006 0.00000 -0.00044 -0.00044 0.00599 D65 1.94033 0.00005 0.00000 0.03737 0.03728 1.97761 D66 -2.69934 0.00043 0.00000 0.05560 0.05567 -2.64367 D67 -0.05224 0.00006 0.00000 0.03837 0.03834 -0.01390 D68 0.35414 -0.00030 0.00000 -0.02245 -0.02247 0.33167 D69 0.66518 -0.00022 0.00000 -0.01558 -0.01555 0.64963 D70 -1.24130 -0.00002 0.00000 -0.02642 -0.02620 -1.26750 D71 2.47852 0.00040 0.00000 -0.00510 -0.00485 2.47368 D72 -1.94055 -0.00011 0.00000 -0.03794 -0.03788 -1.97843 D73 0.04207 -0.00016 0.00000 -0.03765 -0.03763 0.00444 D74 2.71006 -0.00047 0.00000 -0.05973 -0.05986 2.65020 D75 -0.37408 0.00026 0.00000 0.02669 0.02668 -0.34740 D76 -0.61613 -0.00008 0.00000 -0.00741 -0.00749 -0.62362 D77 -2.64744 -0.00014 0.00000 -0.00630 -0.00635 -2.65379 D78 1.57798 -0.00013 0.00000 -0.00737 -0.00747 1.57051 D79 0.01874 -0.00003 0.00000 -0.00617 -0.00617 0.01257 D80 2.18943 -0.00008 0.00000 -0.00799 -0.00803 2.18141 D81 -2.07559 -0.00003 0.00000 -0.00743 -0.00743 -2.08302 D82 -2.15054 0.00002 0.00000 -0.00532 -0.00528 -2.15582 D83 0.02015 -0.00003 0.00000 -0.00714 -0.00713 0.01302 D84 2.03831 0.00001 0.00000 -0.00658 -0.00653 2.03178 D85 2.11587 0.00000 0.00000 -0.00636 -0.00636 2.10951 D86 -1.99662 -0.00005 0.00000 -0.00817 -0.00821 -2.00483 D87 0.02154 0.00000 0.00000 -0.00762 -0.00762 0.01393 D88 0.61251 0.00020 0.00000 0.01084 0.01091 0.62342 D89 -1.58185 0.00021 0.00000 0.01111 0.01121 -1.57064 D90 2.64272 0.00021 0.00000 0.01036 0.01042 2.65314 D91 -0.07349 0.00018 0.00000 0.06058 0.06059 -0.01290 D92 -2.15417 0.00012 0.00000 0.05662 0.05670 -2.09748 D93 2.01290 0.00023 0.00000 0.05892 0.05884 2.07173 D94 0.07729 -0.00014 0.00000 -0.06082 -0.06083 0.01646 D95 2.15753 -0.00008 0.00000 -0.05665 -0.05673 2.10080 D96 -2.00770 -0.00022 0.00000 -0.05979 -0.05972 -2.06742 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.155679 0.001800 NO RMS Displacement 0.019591 0.001200 NO Predicted change in Energy=-1.244566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708623 0.662402 1.543523 2 6 0 -1.046512 1.366519 0.401280 3 6 0 -1.106254 -1.364223 0.315867 4 6 0 -0.738953 -0.747909 1.498188 5 1 0 -0.210847 1.166102 2.368737 6 1 0 -0.265322 -1.324133 2.289546 7 6 0 0.712948 0.709101 -0.921564 8 1 0 0.362599 1.389830 -1.684518 9 6 0 0.697192 -0.672068 -0.968710 10 1 0 0.324729 -1.295382 -1.768972 11 1 0 -0.990155 -2.442920 0.223354 12 1 0 -0.888112 2.443600 0.378489 13 6 0 -2.127607 -0.725706 -0.602436 14 1 0 -1.989756 -1.085251 -1.631019 15 1 0 -3.123825 -1.079401 -0.302805 16 6 0 -2.100422 0.831313 -0.546463 17 1 0 -1.962029 1.258292 -1.548855 18 1 0 -3.079444 1.196795 -0.207275 19 8 0 1.800183 -1.167222 -0.285786 20 8 0 1.832228 1.129692 -0.212987 21 6 0 2.520879 -0.042677 0.206596 22 1 0 3.540609 -0.043889 -0.208220 23 1 0 2.559087 -0.078606 1.302291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383716 0.000000 3 C 2.402594 2.732730 0.000000 4 C 1.411366 2.401793 1.382980 0.000000 5 H 1.087415 2.146949 3.379137 2.167992 0.000000 6 H 2.167807 3.378670 2.145735 1.087477 2.492089 7 C 2.845997 2.297349 3.023145 3.175862 3.447945 8 H 3.478063 2.517278 3.707274 3.989106 4.099728 9 C 3.173081 3.012177 2.319835 2.855495 3.916881 10 H 3.984138 3.698108 2.529626 3.479293 4.844211 11 H 3.386020 3.814008 1.088864 2.135735 4.270249 12 H 2.135928 1.088905 3.814580 3.385515 2.460036 13 C 2.923269 2.560003 1.514644 2.518228 4.010084 14 H 3.843606 3.321313 2.156100 3.386775 4.922515 15 H 3.503713 3.285344 2.129430 3.006839 4.545862 16 C 2.516681 1.515054 2.559758 2.920298 3.490125 17 H 3.389530 2.157060 3.329733 3.847757 4.292163 18 H 2.995274 2.128839 3.275052 3.488320 3.855597 19 O 3.603887 3.872411 2.974588 3.131389 4.066341 20 O 3.124038 2.953058 3.890241 3.614482 3.292534 21 C 3.565697 3.840575 3.861932 3.576600 3.687591 22 H 4.650099 4.837604 4.859145 4.660700 4.709374 23 H 3.359347 3.987549 4.007563 3.370965 3.218561 6 7 8 9 10 6 H 0.000000 7 C 3.924574 0.000000 8 H 4.853150 1.080850 0.000000 9 C 3.459459 1.382064 2.208112 0.000000 10 H 4.101287 2.210603 2.686807 1.080586 0.000000 11 H 2.458905 3.761201 4.489977 2.721043 2.648608 12 H 4.270342 2.694814 2.632624 3.746402 4.479125 13 C 3.491386 3.198323 3.442023 2.848951 2.774759 14 H 4.289705 3.320788 3.415034 2.798046 2.328095 15 H 3.866680 4.278134 4.490142 3.899938 3.753507 16 C 4.007054 2.840896 2.770123 3.203919 3.449452 17 H 4.927581 2.801894 2.332295 3.336813 3.434962 18 H 4.528628 3.889767 3.750622 4.281987 4.498693 19 O 3.305037 2.259841 3.249864 1.388579 2.096003 20 O 4.084562 1.389880 2.095922 2.259594 3.251865 21 C 3.707254 2.259764 3.207268 2.259051 3.208615 22 H 4.728950 3.011896 3.786127 3.009647 3.787356 23 H 3.240879 2.995703 3.987718 2.996046 3.988176 11 12 13 14 15 11 H 0.000000 12 H 4.890047 0.000000 13 C 2.219132 3.541619 0.000000 14 H 2.506226 4.207675 1.098298 0.000000 15 H 2.586228 4.227778 1.098785 1.746511 0.000000 16 C 3.542021 2.219168 1.558262 2.204932 2.181180 17 H 4.217136 2.504578 2.204399 2.345146 2.892614 18 H 4.218779 2.588354 2.181320 2.902103 2.278632 19 O 3.110083 4.550410 3.965191 4.022438 4.924820 20 O 4.573817 3.078384 4.390270 4.639434 5.426843 21 C 4.253094 4.222837 4.767545 4.980925 5.761681 22 H 5.144845 5.113258 5.722670 5.804630 6.745065 23 H 4.399000 4.370139 5.100178 5.505416 5.989441 16 17 18 19 20 16 C 0.000000 17 H 1.098295 0.000000 18 H 1.098685 1.747064 0.000000 19 O 4.390537 4.651097 5.422684 0.000000 20 O 3.958027 4.024608 4.912134 2.298291 0.000000 21 C 4.763128 4.987043 5.750757 1.423532 1.422934 22 H 5.718533 5.811369 6.735310 2.072915 2.072651 23 H 5.094788 5.509702 5.974819 2.069543 2.069873 21 22 23 21 C 0.000000 22 H 1.100873 0.000000 23 H 1.096949 1.801731 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 -0.793459 0.695197 1.477165 2 6 0 -1.079911 1.364392 0.300392 3 6 0 -1.104716 -1.368189 0.286361 4 6 0 -0.805683 -0.716091 1.468724 5 1 0 -0.344487 1.226868 2.312762 6 1 0 -0.367036 -1.265079 2.298667 7 6 0 0.752557 0.694129 -0.912298 8 1 0 0.434391 1.349878 -1.710420 9 6 0 0.754655 -0.687895 -0.922594 10 1 0 0.430872 -1.336894 -1.723613 11 1 0 -0.971984 -2.447426 0.229293 12 1 0 -0.932571 2.442387 0.256443 13 6 0 -2.084483 -0.767178 -0.700040 14 1 0 -1.889846 -1.152197 -1.710057 15 1 0 -3.090802 -1.125237 -0.442273 16 6 0 -2.077584 0.790997 -0.685132 17 1 0 -1.892527 1.192865 -1.690372 18 1 0 -3.076789 1.153071 -0.406560 19 8 0 1.826469 -1.150843 -0.170898 20 8 0 1.829103 1.147416 -0.159074 21 6 0 2.508267 -0.004654 0.326943 22 1 0 3.547954 -0.004116 -0.034956 23 1 0 2.490398 -0.010944 1.423729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292070 1.0017441 0.9341498 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8538400157 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002158 0.001270 -0.000950 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490275885 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0093 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 -0.000128518 0.000176898 -0.000147444 2 6 -0.000094661 0.000099828 0.000169857 3 6 0.000048233 -0.000013150 0.000026402 4 6 -0.000015378 -0.000148281 -0.000152587 5 1 0.000022841 0.000015640 -0.000023880 6 1 0.000035790 -0.000013851 -0.000020487 7 6 0.000067246 0.000053281 -0.000243635 8 1 -0.000069544 0.000014821 -0.000011539 9 6 -0.000143557 -0.000131021 0.000001403 10 1 -0.000041033 -0.000010845 -0.000001703 11 1 0.000010677 0.000007219 0.000009063 12 1 -0.000008690 -0.000014140 0.000029143 13 6 0.000005221 0.000119519 -0.000022612 14 1 -0.000047521 0.000024190 -0.000037261 15 1 0.000003983 0.000012923 0.000013691 16 6 0.000002663 -0.000147903 -0.000065439 17 1 -0.000022459 -0.000015653 0.000018649 18 1 0.000000195 -0.000010758 0.000013582 19 8 -0.000127204 -0.000148126 0.000196540 20 8 -0.000022706 0.000122995 0.000243760 21 6 0.000339508 -0.000001614 0.000458994 22 1 0.000026010 0.000012953 -0.000180343 23 1 0.000158902 -0.000004927 -0.000274155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458994 RMS 0.000116760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305531 RMS 0.000066361 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03229 0.00016 0.00063 0.00255 0.00305 Eigenvalues --- 0.00663 0.00935 0.01388 0.01411 0.01549 Eigenvalues --- 0.01604 0.01948 0.02079 0.02112 0.02816 Eigenvalues --- 0.03038 0.03307 0.03581 0.03765 0.03889 Eigenvalues --- 0.04227 0.04399 0.04545 0.05566 0.05744 Eigenvalues --- 0.06009 0.06416 0.07055 0.07748 0.07934 Eigenvalues --- 0.09175 0.09428 0.09896 0.10908 0.11248 Eigenvalues --- 0.11710 0.11952 0.12850 0.14913 0.17404 Eigenvalues --- 0.22227 0.22790 0.23499 0.25234 0.26078 Eigenvalues --- 0.28090 0.28280 0.29666 0.30073 0.30405 Eigenvalues --- 0.30845 0.32705 0.33699 0.34966 0.35294 Eigenvalues --- 0.35947 0.36113 0.36234 0.36633 0.37774 Eigenvalues --- 0.41859 0.44044 0.46220 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.54679 0.51072 0.17113 -0.16418 -0.13941 D3 D20 D74 D33 D6 1 -0.13575 0.12865 0.12821 0.12759 -0.12730 RFO step: Lambda0=1.351188231D-07 Lambda=-1.85097460D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04171315 RMS(Int)= 0.00218121 Iteration 2 RMS(Cart)= 0.00263627 RMS(Int)= 0.00066391 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00066391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 -0.00020 0.00000 -0.00048 -0.00060 2.61425 R2 2.66709 0.00014 0.00000 -0.00133 -0.00156 2.66553 R3 2.05492 0.00000 0.00000 -0.00031 -0.00031 2.05461 R4 4.34136 0.00011 0.00000 0.01768 0.01772 4.35908 R5 2.05773 -0.00002 0.00000 0.00007 0.00007 2.05780 R6 2.86304 0.00002 0.00000 0.00013 0.00026 2.86330 R7 2.61345 -0.00015 0.00000 0.00148 0.00136 2.61482 R8 4.38385 -0.00007 0.00000 -0.04902 -0.04899 4.33486 R9 2.05766 -0.00001 0.00000 0.00014 0.00014 2.05779 R10 2.86226 0.00004 0.00000 0.00107 0.00117 2.86343 R11 2.05503 0.00001 0.00000 -0.00047 -0.00047 2.05456 R12 2.04251 0.00005 0.00000 0.00058 0.00058 2.04309 R13 2.61172 0.00011 0.00000 0.00270 0.00249 2.61422 R14 2.62649 0.00031 0.00000 -0.00196 -0.00203 2.62446 R15 4.40740 0.00005 0.00000 0.00224 0.00220 4.40960 R16 2.04201 0.00003 0.00000 0.00148 0.00144 2.04345 R17 2.62403 0.00022 0.00000 0.00305 0.00316 2.62720 R18 4.39946 0.00001 0.00000 0.03098 0.03095 4.43041 R19 2.07548 0.00000 0.00000 0.00027 0.00025 2.07573 R20 2.07640 0.00000 0.00000 -0.00020 -0.00020 2.07620 R21 2.94469 -0.00008 0.00000 -0.00127 -0.00078 2.94391 R22 2.07548 -0.00003 0.00000 0.00000 -0.00005 2.07543 R23 2.07621 0.00000 0.00000 0.00012 0.00012 2.07633 R24 2.69009 0.00025 0.00000 -0.00214 -0.00212 2.68797 R25 2.68896 0.00022 0.00000 0.00072 0.00062 2.68957 R26 2.08035 0.00009 0.00000 0.00459 0.00459 2.08494 R27 2.07293 -0.00027 0.00000 -0.00235 -0.00235 2.07058 A1 2.06771 0.00002 0.00000 0.00148 0.00159 2.06930 A2 2.09730 -0.00003 0.00000 -0.00078 -0.00083 2.09647 A3 2.09102 0.00001 0.00000 0.00001 -0.00006 2.09096 A4 1.71398 -0.00003 0.00000 -0.01353 -0.01344 1.70054 A5 2.07726 0.00000 0.00000 -0.00078 -0.00091 2.07635 A6 2.10191 -0.00002 0.00000 0.00482 0.00471 2.10661 A7 1.73108 0.00002 0.00000 0.00654 0.00658 1.73766 A8 1.64232 0.00001 0.00000 -0.00141 -0.00150 1.64082 A9 2.02364 0.00002 0.00000 -0.00024 -0.00005 2.02359 A10 1.70516 -0.00002 0.00000 0.00058 0.00063 1.70579 A11 2.07807 0.00001 0.00000 -0.00160 -0.00174 2.07633 A12 2.10545 -0.00003 0.00000 -0.00217 -0.00227 2.10318 A13 1.73720 -0.00002 0.00000 -0.00216 -0.00209 1.73511 A14 1.63355 0.00004 0.00000 0.01369 0.01360 1.64716 A15 2.02418 0.00002 0.00000 -0.00116 -0.00101 2.02318 A16 2.06972 0.00001 0.00000 -0.00249 -0.00238 2.06733 A17 2.09064 0.00002 0.00000 0.00082 0.00075 2.09138 A18 2.09631 -0.00003 0.00000 0.00123 0.00118 2.09749 A19 1.54877 -0.00004 0.00000 -0.00322 -0.00325 1.54553 A20 1.87223 -0.00003 0.00000 -0.00782 -0.00782 1.86441 A21 1.80967 0.00010 0.00000 -0.00993 -0.00939 1.80027 A22 2.21633 0.00000 0.00000 0.00123 0.00139 2.21772 A23 2.01564 0.00003 0.00000 0.00930 0.01002 2.02566 A24 1.90603 -0.00003 0.00000 0.00144 0.00015 1.90618 A25 1.81986 0.00002 0.00000 -0.00302 -0.00307 1.81679 A26 1.86308 0.00001 0.00000 0.00868 0.00871 1.87179 A27 1.54081 -0.00005 0.00000 0.01213 0.01214 1.55295 A28 1.81191 0.00008 0.00000 -0.01322 -0.01267 1.79924 A29 2.22138 -0.00001 0.00000 -0.00774 -0.00764 2.21374 A30 1.90766 -0.00002 0.00000 -0.00264 -0.00372 1.90393 A31 2.01787 0.00001 0.00000 0.00524 0.00599 2.02386 A32 1.82009 0.00004 0.00000 -0.00427 -0.00447 1.81563 A33 1.92320 -0.00001 0.00000 -0.00055 -0.00056 1.92264 A34 1.88635 0.00001 0.00000 -0.00070 -0.00067 1.88568 A35 1.96891 0.00000 0.00000 0.00001 -0.00016 1.96876 A36 1.83776 0.00000 0.00000 0.00119 0.00113 1.83889 A37 1.93751 0.00002 0.00000 -0.00065 -0.00049 1.93703 A38 1.90462 -0.00002 0.00000 0.00081 0.00085 1.90548 A39 1.78219 -0.00002 0.00000 -0.01306 -0.01304 1.76915 A40 1.96880 0.00003 0.00000 -0.00074 -0.00090 1.96790 A41 1.92403 -0.00002 0.00000 -0.00146 -0.00147 1.92257 A42 1.88518 -0.00002 0.00000 0.00249 0.00253 1.88771 A43 1.93678 0.00000 0.00000 0.00055 0.00070 1.93749 A44 1.90491 -0.00002 0.00000 0.00035 0.00038 1.90530 A45 1.83871 0.00001 0.00000 -0.00113 -0.00118 1.83753 A46 1.77277 0.00001 0.00000 0.00616 0.00615 1.77892 A47 1.86562 0.00011 0.00000 0.00203 -0.00267 1.86295 A48 1.86580 0.00009 0.00000 0.00138 -0.00373 1.86207 A49 1.87953 -0.00014 0.00000 0.00072 -0.00301 1.87651 A50 1.91533 0.00001 0.00000 0.00277 0.00364 1.91897 A51 1.91479 0.00006 0.00000 -0.00164 -0.00065 1.91414 A52 1.91568 -0.00001 0.00000 0.00250 0.00337 1.91906 A53 1.91599 0.00008 0.00000 -0.00447 -0.00349 1.91249 A54 1.92205 -0.00001 0.00000 0.00013 0.00007 1.92212 D1 -1.14924 0.00001 0.00000 0.00025 0.00041 -1.14883 D2 -2.98759 0.00000 0.00000 0.00107 0.00113 -2.98645 D3 0.59079 -0.00001 0.00000 -0.00863 -0.00861 0.58218 D4 1.74372 -0.00001 0.00000 0.00344 0.00354 1.74726 D5 -0.09463 -0.00001 0.00000 0.00426 0.00427 -0.09036 D6 -2.79944 -0.00003 0.00000 -0.00544 -0.00548 -2.80492 D7 -0.00137 -0.00002 0.00000 0.00247 0.00247 0.00110 D8 2.89518 -0.00001 0.00000 0.00064 0.00059 2.89577 D9 -2.89524 0.00000 0.00000 -0.00059 -0.00054 -2.89578 D10 0.00131 0.00001 0.00000 -0.00242 -0.00242 -0.00112 D11 -3.05111 -0.00003 0.00000 0.00860 0.00865 -3.04246 D12 0.98827 0.00000 0.00000 0.01023 0.01005 0.99832 D13 -1.02735 0.00000 0.00000 0.01645 0.01731 -1.01003 D14 -0.93372 -0.00002 0.00000 0.00579 0.00570 -0.92802 D15 3.10566 0.00000 0.00000 0.00741 0.00710 3.11276 D16 1.09004 0.00000 0.00000 0.01363 0.01437 1.10441 D17 1.11048 0.00000 0.00000 0.00630 0.00640 1.11688 D18 -1.13332 0.00003 0.00000 0.00793 0.00780 -1.12553 D19 3.13424 0.00003 0.00000 0.01414 0.01506 -3.13388 D20 -0.56611 0.00003 0.00000 0.02093 0.02096 -0.54515 D21 -2.74193 0.00001 0.00000 0.02187 0.02182 -2.72010 D22 1.54079 0.00001 0.00000 0.02260 0.02260 1.56339 D23 1.21422 -0.00001 0.00000 0.00509 0.00511 1.21933 D24 -0.96160 -0.00003 0.00000 0.00603 0.00598 -0.95562 D25 -2.96206 -0.00003 0.00000 0.00676 0.00675 -2.95531 D26 2.99946 0.00002 0.00000 0.01170 0.01174 3.01121 D27 0.82364 0.00000 0.00000 0.01264 0.01261 0.83625 D28 -1.17682 0.00000 0.00000 0.01337 0.01339 -1.16344 D29 1.14281 0.00005 0.00000 0.00821 0.00808 1.15089 D30 -1.75291 0.00004 0.00000 0.01011 0.01003 -1.74289 D31 2.98323 0.00002 0.00000 0.00555 0.00548 2.98871 D32 0.08750 0.00001 0.00000 0.00745 0.00743 0.09493 D33 -0.58220 0.00003 0.00000 -0.00787 -0.00789 -0.59009 D34 2.80526 0.00002 0.00000 -0.00597 -0.00594 2.79932 D35 -0.99571 0.00000 0.00000 0.00344 0.00367 -0.99204 D36 3.04317 0.00003 0.00000 0.00554 0.00546 3.04863 D37 1.01896 0.00002 0.00000 -0.00187 -0.00266 1.01630 D38 -3.11311 0.00000 0.00000 0.00552 0.00586 -3.10725 D39 0.92577 0.00003 0.00000 0.00762 0.00764 0.93341 D40 -1.09844 0.00002 0.00000 0.00021 -0.00048 -1.09891 D41 1.12626 -0.00002 0.00000 0.00402 0.00420 1.13046 D42 -1.11805 0.00000 0.00000 0.00612 0.00598 -1.11206 D43 3.14093 -0.00001 0.00000 -0.00129 -0.00213 3.13879 D44 2.72142 0.00001 0.00000 0.01902 0.01910 2.74051 D45 -1.56222 0.00000 0.00000 0.01976 0.01977 -1.54245 D46 0.54519 -0.00001 0.00000 0.02029 0.02028 0.56547 D47 0.95619 0.00002 0.00000 0.01030 0.01040 0.96659 D48 2.95574 0.00001 0.00000 0.01104 0.01108 2.96681 D49 -1.22004 0.00000 0.00000 0.01157 0.01159 -1.20845 D50 -0.83155 0.00001 0.00000 0.00591 0.00595 -0.82559 D51 1.16800 0.00001 0.00000 0.00664 0.00663 1.17463 D52 -3.00777 -0.00001 0.00000 0.00718 0.00714 -3.00063 D53 -0.64325 0.00001 0.00000 -0.00460 -0.00466 -0.64791 D54 1.29066 -0.00006 0.00000 -0.01685 -0.01688 1.27377 D55 -2.46846 -0.00008 0.00000 0.00707 0.00643 -2.46203 D56 0.00480 0.00000 0.00000 -0.00876 -0.00877 -0.00397 D57 1.76643 -0.00006 0.00000 0.01118 0.01115 1.77758 D58 -1.94457 -0.00009 0.00000 0.00344 0.00331 -1.94126 D59 -1.77277 0.00009 0.00000 0.00149 0.00143 -1.77134 D60 -0.01113 0.00003 0.00000 0.02143 0.02135 0.01022 D61 2.56105 -0.00001 0.00000 0.01369 0.01351 2.57456 D62 1.95535 0.00008 0.00000 -0.02350 -0.02342 1.93193 D63 -2.56620 0.00002 0.00000 -0.00356 -0.00351 -2.56970 D64 0.00599 -0.00001 0.00000 -0.01130 -0.01135 -0.00536 D65 1.97761 0.00007 0.00000 0.09750 0.09711 2.07473 D66 -2.64367 0.00007 0.00000 0.09152 0.09147 -2.55220 D67 -0.01390 0.00007 0.00000 0.11068 0.11050 0.09660 D68 0.33167 -0.00001 0.00000 0.01227 0.01235 0.34402 D69 0.64963 0.00001 0.00000 -0.01018 -0.01016 0.63947 D70 -1.26750 0.00004 0.00000 -0.02910 -0.02902 -1.29652 D71 2.47368 0.00008 0.00000 -0.01849 -0.01772 2.45595 D72 -1.97843 -0.00010 0.00000 -0.09509 -0.09487 -2.07330 D73 0.00444 -0.00005 0.00000 -0.09277 -0.09265 -0.08821 D74 2.65020 -0.00009 0.00000 -0.10386 -0.10406 2.54614 D75 -0.34740 -0.00001 0.00000 0.02278 0.02269 -0.32471 D76 -0.62362 0.00002 0.00000 -0.00184 -0.00188 -0.62550 D77 -2.65379 0.00002 0.00000 -0.00140 -0.00143 -2.65522 D78 1.57051 0.00003 0.00000 -0.00272 -0.00285 1.56766 D79 0.01257 -0.00002 0.00000 -0.02480 -0.02478 -0.01221 D80 2.18141 -0.00001 0.00000 -0.02685 -0.02686 2.15455 D81 -2.08302 0.00000 0.00000 -0.02771 -0.02766 -2.11068 D82 -2.15582 -0.00002 0.00000 -0.02357 -0.02355 -2.17937 D83 0.01302 -0.00001 0.00000 -0.02563 -0.02562 -0.01260 D84 2.03178 0.00000 0.00000 -0.02648 -0.02643 2.00535 D85 2.10951 -0.00001 0.00000 -0.02512 -0.02515 2.08437 D86 -2.00483 -0.00001 0.00000 -0.02718 -0.02722 -2.03205 D87 0.01393 0.00000 0.00000 -0.02803 -0.02803 -0.01410 D88 0.62342 0.00002 0.00000 -0.00512 -0.00508 0.61834 D89 -1.57064 -0.00001 0.00000 -0.00348 -0.00335 -1.57399 D90 2.65314 0.00000 0.00000 -0.00353 -0.00348 2.64966 D91 -0.01290 0.00010 0.00000 0.15944 0.15931 0.14641 D92 -2.09748 0.00019 0.00000 0.15443 0.15496 -1.94252 D93 2.07173 0.00015 0.00000 0.15355 0.15297 2.22470 D94 0.01646 -0.00010 0.00000 -0.16615 -0.16600 -0.14955 D95 2.10080 -0.00018 0.00000 -0.16096 -0.16148 1.93932 D96 -2.06742 -0.00014 0.00000 -0.16206 -0.16147 -2.22889 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.330433 0.001800 NO RMS Displacement 0.041473 0.001200 NO Predicted change in Energy=-1.139412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741534 0.665565 1.548882 2 6 0 -1.073470 1.370663 0.405879 3 6 0 -1.108638 -1.358599 0.311213 4 6 0 -0.760135 -0.744036 1.500958 5 1 0 -0.258391 1.171644 2.381092 6 1 0 -0.290468 -1.318389 2.295687 7 6 0 0.721327 0.710282 -0.883926 8 1 0 0.386902 1.394913 -1.650961 9 6 0 0.693831 -0.672045 -0.930469 10 1 0 0.340575 -1.286338 -1.747272 11 1 0 -0.987782 -2.436915 0.219497 12 1 0 -0.921636 2.448830 0.388600 13 6 0 -2.131593 -0.726004 -0.610420 14 1 0 -1.993162 -1.091162 -1.637087 15 1 0 -3.126887 -1.079252 -0.307604 16 6 0 -2.105121 0.830922 -0.563749 17 1 0 -1.940584 1.252118 -1.564605 18 1 0 -3.092597 1.199332 -0.253248 19 8 0 1.776828 -1.172589 -0.216765 20 8 0 1.816537 1.120729 -0.135044 21 6 0 2.556922 -0.052416 0.183131 22 1 0 3.517727 -0.049923 -0.359203 23 1 0 2.733944 -0.093070 1.263678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383401 0.000000 3 C 2.400797 2.731130 0.000000 4 C 1.410538 2.401943 1.383703 0.000000 5 H 1.087253 2.146026 3.377788 2.167076 0.000000 6 H 2.167315 3.378678 2.146894 1.087227 2.491705 7 C 2.839104 2.306728 3.009551 3.161873 3.439920 8 H 3.470491 2.522670 3.697106 3.978114 4.089463 9 C 3.161748 3.013608 2.293911 2.833908 3.907986 10 H 3.980642 3.700708 2.518492 3.472269 4.841883 11 H 3.384270 3.813100 1.088937 2.135369 4.269216 12 H 2.135117 1.088942 3.812804 3.384940 2.457869 13 C 2.920841 2.559004 1.515262 2.517764 4.007381 14 H 3.847474 3.328683 2.156335 3.389421 4.927016 15 H 3.490105 3.275311 2.129388 2.997462 4.530330 16 C 2.519905 1.515191 2.559792 2.924465 3.492649 17 H 3.387560 2.156096 3.320644 3.843926 4.290079 18 H 3.009996 2.130887 3.285989 3.506323 3.869527 19 O 3.583081 3.870403 2.939265 3.093608 4.048014 20 O 3.096208 2.950797 3.860423 3.576743 3.261727 21 C 3.641508 3.905702 3.893437 3.635639 3.775625 22 H 4.721654 4.866467 4.854415 4.716152 4.822915 23 H 3.568728 4.168301 4.156224 3.562113 3.435431 6 7 8 9 10 6 H 0.000000 7 C 3.905019 0.000000 8 H 4.837031 1.081157 0.000000 9 C 3.434339 1.383384 2.210345 0.000000 10 H 4.092036 2.208355 2.683380 1.081348 0.000000 11 H 2.459250 3.747458 4.480097 2.695368 2.637525 12 H 4.269343 2.709464 2.642503 3.753603 4.484039 13 C 3.490862 3.205756 3.453090 2.844004 2.778132 14 H 4.291563 3.343785 3.441724 2.809786 2.344474 15 H 3.857406 4.282911 4.502534 3.892513 3.760162 16 C 4.011094 2.847082 2.776742 3.198050 3.444553 17 H 4.922626 2.800478 2.333461 3.323353 3.417720 18 H 4.548397 3.896529 3.754833 4.277583 4.494145 19 O 3.256899 2.259290 3.252826 1.390252 2.101955 20 O 4.036982 1.388804 2.101674 2.259913 3.251417 21 C 3.764732 2.256043 3.188673 2.257245 3.187666 22 H 4.812462 2.945013 3.682153 2.947502 3.680999 23 H 3.422502 3.050936 4.027136 3.051485 4.027149 11 12 13 14 15 11 H 0.000000 12 H 4.889118 0.000000 13 C 2.219072 3.541413 0.000000 14 H 2.503746 4.217003 1.098430 0.000000 15 H 2.587828 4.218435 1.098677 1.747284 0.000000 16 C 3.541282 2.219286 1.557850 2.204313 2.181371 17 H 4.207115 2.507067 2.204523 2.344991 2.902181 18 H 4.228005 2.585785 2.181289 2.893119 2.279491 19 O 3.071142 4.556628 3.953499 4.029487 4.905444 20 O 4.543867 3.087984 4.384533 4.654288 5.413606 21 C 4.272245 4.289384 4.802667 5.009535 5.796627 22 H 5.131494 5.148875 5.695174 5.752135 6.724066 23 H 4.520528 4.537652 5.252266 5.635260 6.147424 16 17 18 19 20 16 C 0.000000 17 H 1.098268 0.000000 18 H 1.098748 1.746305 0.000000 19 O 4.382235 4.638430 5.416516 0.000000 20 O 3.955651 4.022047 4.911186 2.295118 0.000000 21 C 4.803411 4.998394 5.802962 1.422411 1.423262 22 H 5.695098 5.739465 6.728168 2.076390 2.077191 23 H 5.254503 5.626716 6.157918 2.067159 2.066729 21 22 23 21 C 0.000000 22 H 1.103304 0.000000 23 H 1.095706 1.802754 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 -0.807139 0.708499 1.468433 2 6 0 -1.103403 1.366212 0.287993 3 6 0 -1.090209 -1.364884 0.291665 4 6 0 -0.800800 -0.702023 1.471279 5 1 0 -0.366806 1.252552 2.300438 6 1 0 -0.354799 -1.239120 2.304749 7 6 0 0.753250 0.692046 -0.903366 8 1 0 0.439429 1.342726 -1.707749 9 6 0 0.750201 -0.691331 -0.900495 10 1 0 0.440760 -1.340653 -1.707923 11 1 0 -0.948150 -2.443476 0.244319 12 1 0 -0.968569 2.445594 0.237514 13 6 0 -2.084709 -0.783960 -0.692976 14 1 0 -1.898400 -1.183130 -1.699208 15 1 0 -3.085689 -1.143758 -0.417882 16 6 0 -2.085532 0.773863 -0.702133 17 1 0 -1.887007 1.161807 -1.710240 18 1 0 -3.090770 1.135562 -0.445390 19 8 0 1.811055 -1.146688 -0.125873 20 8 0 1.810027 1.148429 -0.126375 21 6 0 2.555761 0.000762 0.264028 22 1 0 3.537813 0.000895 -0.238819 23 1 0 2.689001 0.001975 1.351602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9435589 0.9999330 0.9298746 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9589693676 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004544 -0.001104 -0.002088 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490458752 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 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 -0.000171449 -0.000034509 0.000238795 2 6 0.000326475 0.000067918 -0.000529635 3 6 0.000265061 -0.000063263 -0.000509032 4 6 0.000000074 0.000114381 0.000248657 5 1 0.000029491 0.000028203 -0.000005633 6 1 0.000044941 -0.000005361 -0.000020137 7 6 -0.001103139 0.000222602 -0.000222913 8 1 0.000059990 0.000059802 0.000003389 9 6 -0.000474516 -0.000069468 -0.000441578 10 1 -0.000023251 -0.000106403 0.000035213 11 1 -0.000019311 -0.000001313 -0.000018920 12 1 -0.000022927 -0.000007856 -0.000038655 13 6 0.000218633 -0.000025225 -0.000087502 14 1 -0.000040032 0.000076263 0.000057376 15 1 0.000006764 -0.000017681 0.000014391 16 6 0.000203438 -0.000088039 0.000209878 17 1 0.000028290 -0.000009036 -0.000078291 18 1 0.000046530 0.000007961 0.000095926 19 8 0.000603820 -0.000197390 0.000833450 20 8 0.000894049 -0.000100837 0.000780872 21 6 -0.000383622 0.000103505 0.000195381 22 1 -0.000353972 0.000060431 -0.000358833 23 1 -0.000135336 -0.000014685 -0.000402197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103139 RMS 0.000294552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618515 RMS 0.000127617 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03240 -0.00011 0.00026 0.00258 0.00305 Eigenvalues --- 0.00663 0.00935 0.01388 0.01410 0.01547 Eigenvalues --- 0.01604 0.01948 0.02078 0.02112 0.02816 Eigenvalues --- 0.03037 0.03306 0.03580 0.03765 0.03888 Eigenvalues --- 0.04227 0.04397 0.04544 0.05565 0.05743 Eigenvalues --- 0.06008 0.06415 0.07054 0.07746 0.07932 Eigenvalues --- 0.09173 0.09394 0.09878 0.10900 0.11243 Eigenvalues --- 0.11710 0.11944 0.12842 0.14905 0.17398 Eigenvalues --- 0.22201 0.22783 0.23373 0.25226 0.25938 Eigenvalues --- 0.28088 0.28256 0.29434 0.30069 0.30400 Eigenvalues --- 0.30822 0.32703 0.33693 0.34966 0.35294 Eigenvalues --- 0.35947 0.36112 0.36211 0.36603 0.37719 Eigenvalues --- 0.41768 0.44040 0.46218 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.54503 0.51458 0.16992 -0.16278 -0.14605 D74 D3 D33 D20 D6 1 0.13578 -0.13539 0.12782 0.12744 -0.12706 RFO step: Lambda0=1.019338015D-05 Lambda=-4.79318326D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05321536 RMS(Int)= 0.02562232 Iteration 2 RMS(Cart)= 0.03398315 RMS(Int)= 0.00359036 Iteration 3 RMS(Cart)= 0.00176477 RMS(Int)= 0.00321651 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00321651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 0.00016 0.00000 -0.00182 -0.00229 2.61196 R2 2.66553 0.00001 0.00000 0.00047 -0.00055 2.66499 R3 2.05461 0.00002 0.00000 -0.00075 -0.00075 2.05386 R4 4.35908 -0.00038 0.00000 -0.01719 -0.01696 4.34213 R5 2.05780 -0.00001 0.00000 0.00005 0.00005 2.05785 R6 2.86330 -0.00017 0.00000 -0.00253 -0.00202 2.86127 R7 2.61482 0.00027 0.00000 -0.00213 -0.00262 2.61219 R8 4.33486 -0.00039 0.00000 -0.00502 -0.00506 4.32981 R9 2.05779 0.00000 0.00000 0.00035 0.00035 2.05814 R10 2.86343 -0.00010 0.00000 0.00006 0.00070 2.86413 R11 2.05456 0.00001 0.00000 -0.00082 -0.00082 2.05374 R12 2.04309 -0.00003 0.00000 0.00192 0.00187 2.04496 R13 2.61422 0.00024 0.00000 -0.00002 -0.00115 2.61307 R14 2.62446 0.00062 0.00000 0.00965 0.01010 2.63456 R15 4.40960 -0.00016 0.00000 0.04571 0.04551 4.45511 R16 2.04345 0.00001 0.00000 0.00056 0.00056 2.04401 R17 2.62720 0.00052 0.00000 0.00273 0.00242 2.62962 R18 4.43041 -0.00008 0.00000 0.00505 0.00497 4.43539 R19 2.07573 -0.00010 0.00000 -0.00085 -0.00106 2.07468 R20 2.07620 0.00000 0.00000 0.00024 0.00024 2.07644 R21 2.94391 0.00006 0.00000 -0.00002 0.00235 2.94626 R22 2.07543 0.00003 0.00000 0.00025 -0.00003 2.07540 R23 2.07633 -0.00001 0.00000 0.00007 0.00007 2.07641 R24 2.68797 -0.00031 0.00000 -0.00470 -0.00519 2.68278 R25 2.68957 -0.00044 0.00000 -0.00917 -0.00905 2.68052 R26 2.08494 -0.00013 0.00000 0.00829 0.00829 2.09323 R27 2.07058 -0.00042 0.00000 -0.00639 -0.00639 2.06420 A1 2.06930 -0.00001 0.00000 -0.00114 -0.00061 2.06869 A2 2.09647 -0.00002 0.00000 0.00072 0.00048 2.09695 A3 2.09096 0.00002 0.00000 -0.00038 -0.00072 2.09024 A4 1.70054 0.00002 0.00000 -0.01321 -0.01297 1.68757 A5 2.07635 -0.00001 0.00000 -0.00099 -0.00154 2.07482 A6 2.10661 -0.00007 0.00000 0.00132 0.00106 2.10768 A7 1.73766 0.00003 0.00000 0.00591 0.00619 1.74385 A8 1.64082 -0.00001 0.00000 0.00822 0.00774 1.64856 A9 2.02359 0.00005 0.00000 -0.00046 0.00033 2.02392 A10 1.70579 0.00001 0.00000 -0.01840 -0.01816 1.68763 A11 2.07633 0.00002 0.00000 -0.00176 -0.00243 2.07390 A12 2.10318 -0.00007 0.00000 0.00687 0.00650 2.10968 A13 1.73511 0.00001 0.00000 0.00010 0.00031 1.73542 A14 1.64716 0.00001 0.00000 0.00498 0.00451 1.65166 A15 2.02318 0.00004 0.00000 0.00087 0.00179 2.02496 A16 2.06733 0.00000 0.00000 0.00250 0.00301 2.07035 A17 2.09138 0.00001 0.00000 -0.00158 -0.00191 2.08947 A18 2.09749 -0.00001 0.00000 -0.00128 -0.00152 2.09597 A19 1.54553 0.00004 0.00000 0.01246 0.01244 1.55797 A20 1.86441 0.00005 0.00000 0.00698 0.00712 1.87153 A21 1.80027 -0.00001 0.00000 -0.03255 -0.02973 1.77054 A22 2.21772 0.00001 0.00000 -0.00059 0.00005 2.21777 A23 2.02566 0.00005 0.00000 0.01577 0.01933 2.04500 A24 1.90618 -0.00010 0.00000 -0.00916 -0.01457 1.89161 A25 1.81679 -0.00007 0.00000 -0.00949 -0.00979 1.80700 A26 1.87179 0.00000 0.00000 -0.00498 -0.00467 1.86712 A27 1.55295 0.00003 0.00000 -0.01192 -0.01189 1.54106 A28 1.79924 -0.00005 0.00000 -0.03772 -0.03491 1.76434 A29 2.21374 0.00001 0.00000 0.00927 0.00986 2.22360 A30 1.90393 -0.00001 0.00000 -0.00222 -0.00856 1.89538 A31 2.02386 0.00002 0.00000 0.02315 0.02628 2.05014 A32 1.81563 -0.00008 0.00000 -0.00114 -0.00152 1.81411 A33 1.92264 0.00003 0.00000 0.00086 0.00082 1.92346 A34 1.88568 -0.00003 0.00000 0.00263 0.00267 1.88835 A35 1.96876 0.00000 0.00000 -0.00156 -0.00197 1.96679 A36 1.83889 -0.00002 0.00000 -0.00267 -0.00279 1.83610 A37 1.93703 0.00000 0.00000 0.00076 0.00120 1.93823 A38 1.90548 0.00001 0.00000 -0.00006 0.00006 1.90553 A39 1.76915 -0.00006 0.00000 -0.00148 -0.00160 1.76754 A40 1.96790 0.00009 0.00000 0.00269 0.00229 1.97019 A41 1.92257 0.00001 0.00000 -0.00301 -0.00317 1.91940 A42 1.88771 -0.00008 0.00000 -0.00195 -0.00188 1.88583 A43 1.93749 -0.00006 0.00000 -0.00018 0.00041 1.93790 A44 1.90530 0.00001 0.00000 0.00096 0.00107 1.90637 A45 1.83753 0.00001 0.00000 0.00138 0.00117 1.83870 A46 1.77892 -0.00007 0.00000 -0.00903 -0.00902 1.76990 A47 1.86295 -0.00027 0.00000 -0.02276 -0.04643 1.81652 A48 1.86207 -0.00022 0.00000 -0.02000 -0.04235 1.81972 A49 1.87651 0.00059 0.00000 -0.00826 -0.02690 1.84962 A50 1.91897 -0.00025 0.00000 0.00678 0.01089 1.92986 A51 1.91414 -0.00017 0.00000 -0.00764 -0.00259 1.91155 A52 1.91906 -0.00031 0.00000 0.00512 0.00908 1.92814 A53 1.91249 -0.00013 0.00000 -0.00279 0.00240 1.91489 A54 1.92212 0.00029 0.00000 0.00638 0.00611 1.92823 D1 -1.14883 0.00006 0.00000 -0.00558 -0.00489 -1.15372 D2 -2.98645 0.00001 0.00000 -0.00421 -0.00387 -2.99033 D3 0.58218 0.00005 0.00000 -0.00377 -0.00356 0.57862 D4 1.74726 0.00002 0.00000 -0.00925 -0.00885 1.73841 D5 -0.09036 -0.00003 0.00000 -0.00788 -0.00783 -0.09819 D6 -2.80492 0.00000 0.00000 -0.00744 -0.00752 -2.81243 D7 0.00110 -0.00002 0.00000 -0.00205 -0.00200 -0.00090 D8 2.89577 -0.00005 0.00000 -0.00384 -0.00410 2.89167 D9 -2.89578 0.00003 0.00000 0.00145 0.00177 -2.89402 D10 -0.00112 0.00001 0.00000 -0.00034 -0.00034 -0.00145 D11 -3.04246 0.00003 0.00000 0.00181 0.00185 -3.04061 D12 0.99832 0.00000 0.00000 -0.00358 -0.00446 0.99386 D13 -1.01003 0.00009 0.00000 0.01829 0.02197 -0.98806 D14 -0.92802 0.00004 0.00000 -0.00136 -0.00179 -0.92981 D15 3.11276 0.00000 0.00000 -0.00675 -0.00810 3.10466 D16 1.10441 0.00010 0.00000 0.01513 0.01833 1.12274 D17 1.11688 0.00010 0.00000 0.00100 0.00141 1.11828 D18 -1.12553 0.00006 0.00000 -0.00439 -0.00491 -1.13043 D19 -3.13388 0.00016 0.00000 0.01748 0.02153 -3.11235 D20 -0.54515 -0.00007 0.00000 -0.00626 -0.00624 -0.55139 D21 -2.72010 -0.00007 0.00000 -0.00571 -0.00604 -2.72615 D22 1.56339 -0.00005 0.00000 -0.00469 -0.00473 1.55866 D23 1.21933 -0.00006 0.00000 -0.01648 -0.01653 1.20280 D24 -0.95562 -0.00006 0.00000 -0.01594 -0.01633 -0.97195 D25 -2.95531 -0.00004 0.00000 -0.01491 -0.01502 -2.97034 D26 3.01121 -0.00002 0.00000 -0.00568 -0.00549 3.00571 D27 0.83625 -0.00003 0.00000 -0.00514 -0.00530 0.83096 D28 -1.16344 0.00000 0.00000 -0.00411 -0.00399 -1.16743 D29 1.15089 -0.00001 0.00000 0.01223 0.01148 1.16237 D30 -1.74289 0.00001 0.00000 0.01407 0.01365 -1.72924 D31 2.98871 0.00001 0.00000 0.00058 0.00018 2.98889 D32 0.09493 0.00003 0.00000 0.00242 0.00235 0.09728 D33 -0.59009 -0.00001 0.00000 0.01612 0.01597 -0.57412 D34 2.79932 0.00001 0.00000 0.01796 0.01814 2.81745 D35 -0.99204 0.00002 0.00000 -0.01573 -0.01485 -1.00689 D36 3.04863 0.00000 0.00000 -0.01999 -0.01991 3.02871 D37 1.01630 -0.00002 0.00000 -0.03725 -0.04128 0.97502 D38 -3.10725 0.00000 0.00000 -0.00883 -0.00749 -3.11474 D39 0.93341 -0.00002 0.00000 -0.01309 -0.01256 0.92086 D40 -1.09891 -0.00004 0.00000 -0.03035 -0.03392 -1.13284 D41 1.13046 -0.00005 0.00000 -0.01086 -0.01041 1.12004 D42 -1.11206 -0.00007 0.00000 -0.01512 -0.01548 -1.12754 D43 3.13879 -0.00009 0.00000 -0.03239 -0.03684 3.10195 D44 2.74051 0.00005 0.00000 -0.02458 -0.02446 2.71605 D45 -1.54245 0.00003 0.00000 -0.02584 -0.02587 -1.56832 D46 0.56547 0.00002 0.00000 -0.02510 -0.02521 0.54026 D47 0.96659 0.00005 0.00000 -0.00735 -0.00712 0.95947 D48 2.96681 0.00002 0.00000 -0.00861 -0.00853 2.95829 D49 -1.20845 0.00001 0.00000 -0.00786 -0.00787 -1.21632 D50 -0.82559 0.00002 0.00000 -0.01019 -0.01015 -0.83575 D51 1.17463 0.00000 0.00000 -0.01145 -0.01156 1.16307 D52 -3.00063 -0.00001 0.00000 -0.01070 -0.01090 -3.01154 D53 -0.64791 -0.00005 0.00000 0.01206 0.01169 -0.63622 D54 1.27377 0.00005 0.00000 0.03074 0.03078 1.30455 D55 -2.46203 -0.00007 0.00000 0.04072 0.03683 -2.42521 D56 -0.00397 0.00001 0.00000 0.01093 0.01099 0.00702 D57 1.77758 0.00004 0.00000 -0.00473 -0.00421 1.77338 D58 -1.94126 0.00008 0.00000 0.05801 0.05713 -1.88413 D59 -1.77134 -0.00009 0.00000 -0.01123 -0.01165 -1.78299 D60 0.01022 -0.00005 0.00000 -0.02689 -0.02685 -0.01663 D61 2.57456 -0.00002 0.00000 0.03585 0.03448 2.60904 D62 1.93193 -0.00002 0.00000 -0.02738 -0.02630 1.90563 D63 -2.56970 0.00002 0.00000 -0.04304 -0.04150 -2.61120 D64 -0.00536 0.00005 0.00000 0.01970 0.01983 0.01448 D65 2.07473 0.00000 0.00000 0.19222 0.18926 2.26398 D66 -2.55220 0.00005 0.00000 0.19424 0.19311 -2.35909 D67 0.09660 -0.00002 0.00000 0.20365 0.20056 0.29716 D68 0.34402 0.00002 0.00000 -0.02488 -0.02469 0.31933 D69 0.63947 0.00005 0.00000 0.01519 0.01541 0.65488 D70 -1.29652 0.00003 0.00000 0.02856 0.02836 -1.26816 D71 2.45595 0.00001 0.00000 -0.03047 -0.02750 2.42846 D72 -2.07330 -0.00002 0.00000 -0.21007 -0.20664 -2.27994 D73 -0.08821 -0.00005 0.00000 -0.23474 -0.23124 -0.31945 D74 2.54614 -0.00003 0.00000 -0.18360 -0.18146 2.36468 D75 -0.32471 -0.00004 0.00000 -0.03123 -0.03136 -0.35608 D76 -0.62550 0.00003 0.00000 0.01825 0.01797 -0.60753 D77 -2.65522 0.00006 0.00000 0.01620 0.01596 -2.63926 D78 1.56766 0.00006 0.00000 0.01742 0.01690 1.58456 D79 -0.01221 0.00001 0.00000 0.01870 0.01874 0.00652 D80 2.15455 0.00005 0.00000 0.01661 0.01659 2.17114 D81 -2.11068 0.00004 0.00000 0.01876 0.01889 -2.09179 D82 -2.17937 -0.00004 0.00000 0.01814 0.01821 -2.16116 D83 -0.01260 0.00001 0.00000 0.01606 0.01606 0.00346 D84 2.00535 -0.00001 0.00000 0.01820 0.01836 2.02371 D85 2.08437 -0.00002 0.00000 0.02098 0.02088 2.10524 D86 -2.03205 0.00003 0.00000 0.01889 0.01873 -2.01332 D87 -0.01410 0.00002 0.00000 0.02104 0.02103 0.00693 D88 0.61834 0.00001 0.00000 0.01197 0.01223 0.63057 D89 -1.57399 -0.00008 0.00000 0.01082 0.01130 -1.56269 D90 2.64966 -0.00007 0.00000 0.00897 0.00913 2.65879 D91 0.14641 0.00010 0.00000 0.35790 0.35607 0.50247 D92 -1.94252 0.00027 0.00000 0.35279 0.35513 -1.58739 D93 2.22470 0.00019 0.00000 0.34545 0.34218 2.56688 D94 -0.14955 -0.00008 0.00000 -0.34627 -0.34481 -0.49435 D95 1.93932 -0.00021 0.00000 -0.34010 -0.34269 1.59664 D96 -2.22889 -0.00014 0.00000 -0.33072 -0.32765 -2.55654 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.606379 0.001800 NO RMS Displacement 0.084532 0.001200 NO Predicted change in Energy=-4.700874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791851 0.665532 1.559043 2 6 0 -1.097262 1.371657 0.410760 3 6 0 -1.138344 -1.358851 0.314430 4 6 0 -0.812643 -0.743665 1.508690 5 1 0 -0.322514 1.168455 2.400502 6 1 0 -0.357836 -1.318212 2.311286 7 6 0 0.731799 0.703374 -0.808916 8 1 0 0.437038 1.383407 -1.597404 9 6 0 0.713863 -0.678667 -0.850231 10 1 0 0.390261 -1.307353 -1.668759 11 1 0 -1.016536 -2.437776 0.229177 12 1 0 -0.945678 2.449976 0.400498 13 6 0 -2.125743 -0.723390 -0.643886 14 1 0 -1.945917 -1.081150 -1.666134 15 1 0 -3.132351 -1.080906 -0.386417 16 6 0 -2.104561 0.834402 -0.583860 17 1 0 -1.917423 1.264625 -1.576860 18 1 0 -3.099143 1.198810 -0.291719 19 8 0 1.734046 -1.160272 -0.035583 20 8 0 1.778589 1.104882 0.019745 21 6 0 2.599325 -0.046868 0.128957 22 1 0 3.380647 -0.041729 -0.656213 23 1 0 3.054826 -0.082021 1.121155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382188 0.000000 3 C 2.401509 2.732516 0.000000 4 C 1.410250 2.400218 1.382314 0.000000 5 H 1.086858 2.144900 3.377063 2.166047 0.000000 6 H 2.165520 3.375522 2.144360 1.086791 2.488518 7 C 2.816056 2.297755 3.002019 3.138554 3.410020 8 H 3.462466 2.527239 3.695527 3.966605 4.075092 9 C 3.143031 3.012325 2.291235 2.810507 3.879845 10 H 3.963379 3.703272 2.504461 3.443966 4.816281 11 H 3.383718 3.814613 1.089121 2.132777 4.266289 12 H 2.133104 1.088969 3.814668 3.383065 2.455737 13 C 2.925964 2.561108 1.515630 2.521551 4.012356 14 H 3.845066 3.324149 2.156832 3.387877 4.922772 15 H 3.508960 3.285140 2.131784 3.014334 4.552112 16 C 2.518682 1.514121 2.559465 2.922005 3.491947 17 H 3.385220 2.152847 3.326645 3.843746 4.286302 18 H 3.005545 2.128586 3.279295 3.498966 3.867640 19 O 3.500935 3.824421 2.900443 3.007319 3.948028 20 O 3.028139 2.914547 3.829533 3.514052 3.175953 21 C 3.748698 3.969432 3.965586 3.745759 3.895391 22 H 4.776747 4.815368 4.806063 4.771079 4.951914 23 H 3.943032 4.456196 4.456880 3.942750 3.821891 6 7 8 9 10 6 H 0.000000 7 C 3.874245 0.000000 8 H 4.817512 1.082147 0.000000 9 C 3.398933 1.382775 2.210667 0.000000 10 H 4.049756 2.213369 2.692112 1.081644 0.000000 11 H 2.454075 3.741810 4.477803 2.693302 2.618989 12 H 4.265666 2.706885 2.653504 3.755903 4.492669 13 C 3.494617 3.198193 3.451903 2.847445 2.778786 14 H 4.289297 3.330092 3.428883 2.811072 2.347106 15 H 3.877093 4.277128 4.503318 3.894905 3.755593 16 C 4.008324 2.848291 2.790772 3.209961 3.462407 17 H 4.921487 2.814803 2.357545 3.350826 3.456721 18 H 4.541563 3.897315 3.774052 4.286708 4.511433 19 O 3.147810 2.252936 3.254507 1.391534 2.120060 20 O 3.960664 1.394151 2.119553 2.252009 3.255361 21 C 3.888917 2.220388 3.114722 2.216516 3.114574 22 H 4.940821 2.755883 3.403187 2.748648 3.401391 23 H 3.819796 3.120653 4.048562 3.118086 4.047835 11 12 13 14 15 11 H 0.000000 12 H 4.891267 0.000000 13 C 2.220743 3.543098 0.000000 14 H 2.509261 4.211923 1.097871 0.000000 15 H 2.587803 4.227044 1.098803 1.745080 0.000000 16 C 3.542877 2.218569 1.559092 2.205861 2.182600 17 H 4.216769 2.501857 2.205911 2.347646 2.897365 18 H 4.222954 2.584954 2.183205 2.901235 2.281924 19 O 3.044310 4.517187 3.931777 4.025803 4.879673 20 O 4.517412 3.062006 4.361971 4.636040 5.390730 21 C 4.336005 4.344538 4.835415 4.995130 5.846962 22 H 5.085291 5.103167 5.548436 5.520202 6.600896 23 H 4.787609 4.788986 5.510446 5.811599 6.446062 16 17 18 19 20 16 C 0.000000 17 H 1.098254 0.000000 18 H 1.098786 1.747107 0.000000 19 O 4.360532 4.646384 5.384291 0.000000 20 O 3.939080 4.029289 4.888568 2.266267 0.000000 21 C 4.838522 5.003083 5.848181 1.419665 1.418472 22 H 5.555209 5.533868 6.607531 2.085093 2.082841 23 H 5.510552 5.815152 6.442676 2.060371 2.061704 21 22 23 21 C 0.000000 22 H 1.107692 0.000000 23 H 1.092325 1.807434 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 -0.815729 0.701365 1.463429 2 6 0 -1.108145 1.365854 0.287253 3 6 0 -1.102701 -1.366636 0.276725 4 6 0 -0.812496 -0.708868 1.457366 5 1 0 -0.372621 1.238312 2.298057 6 1 0 -0.365539 -1.250171 2.287026 7 6 0 0.757045 0.690742 -0.872473 8 1 0 0.468060 1.340619 -1.688064 9 6 0 0.762500 -0.692020 -0.870305 10 1 0 0.466634 -1.351461 -1.675013 11 1 0 -0.961555 -2.445485 0.228270 12 1 0 -0.973958 2.445735 0.245944 13 6 0 -2.079743 -0.778366 -0.721504 14 1 0 -1.872447 -1.164910 -1.727950 15 1 0 -3.085636 -1.144639 -0.473732 16 6 0 -2.085212 0.780677 -0.710480 17 1 0 -1.884059 1.182656 -1.712534 18 1 0 -3.091576 1.137161 -0.450704 19 8 0 1.772860 -1.130482 -0.019840 20 8 0 1.779324 1.135722 -0.035458 21 6 0 2.616203 0.002038 0.127197 22 1 0 3.413836 -0.004209 -0.641389 23 1 0 3.051043 0.005744 1.129233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722766 1.0018884 0.9283833 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3269891971 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001733 -0.000405 0.000293 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489894681 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0093 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 -0.000173539 0.000160367 0.000467116 2 6 0.000276770 0.000131349 -0.000005346 3 6 -0.000235817 -0.000299818 -0.000368857 4 6 -0.000755848 -0.000364701 0.000650077 5 1 0.000069282 -0.000011455 -0.000039772 6 1 -0.000041631 -0.000053654 0.000004138 7 6 -0.001713172 0.001601294 -0.001134088 8 1 -0.000055537 0.000293858 0.000328059 9 6 -0.004830165 -0.001456154 -0.000324976 10 1 0.000423716 -0.000203508 -0.000162143 11 1 -0.000172220 0.000084616 -0.000183382 12 1 0.000070698 -0.000003923 -0.000265772 13 6 0.000171556 0.000679791 0.000838892 14 1 0.000352841 0.000060107 -0.000245563 15 1 0.000149716 0.000008563 0.000252505 16 6 0.000086252 -0.000416399 -0.000440166 17 1 -0.000158324 -0.000237047 -0.000121911 18 1 0.000036087 -0.000075325 0.000013633 19 8 0.006061572 -0.001632931 -0.002244087 20 8 0.004283431 0.002047813 -0.001544699 21 6 -0.000816674 -0.000347548 0.004040083 22 1 -0.002255986 -0.000104403 0.000042794 23 1 -0.000773008 0.000139105 0.000443464 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061572 RMS 0.001367669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003273769 RMS 0.000567181 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03238 0.00025 0.00248 0.00302 0.00321 Eigenvalues --- 0.00664 0.00935 0.01389 0.01410 0.01547 Eigenvalues --- 0.01604 0.01948 0.02078 0.02111 0.02817 Eigenvalues --- 0.03040 0.03307 0.03581 0.03766 0.03889 Eigenvalues --- 0.04228 0.04398 0.04547 0.05567 0.05745 Eigenvalues --- 0.06010 0.06419 0.07057 0.07748 0.07938 Eigenvalues --- 0.09178 0.09263 0.09857 0.10887 0.11231 Eigenvalues --- 0.11709 0.11908 0.12815 0.14888 0.17393 Eigenvalues --- 0.21955 0.22746 0.22921 0.25127 0.25393 Eigenvalues --- 0.28073 0.28170 0.28316 0.30065 0.30374 Eigenvalues --- 0.30733 0.32710 0.33718 0.34965 0.35292 Eigenvalues --- 0.35946 0.36031 0.36117 0.36540 0.37523 Eigenvalues --- 0.41438 0.44026 0.46221 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.54540 0.51399 0.16866 -0.16225 -0.14969 D74 D3 D33 D20 D6 1 0.13871 -0.13561 0.12818 0.12766 -0.12702 RFO step: Lambda0=7.111364418D-06 Lambda=-1.72838089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04612785 RMS(Int)= 0.00294589 Iteration 2 RMS(Cart)= 0.00356759 RMS(Int)= 0.00107036 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00107036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61196 0.00059 0.00000 0.00082 0.00063 2.61259 R2 2.66499 0.00060 0.00000 0.00337 0.00298 2.66797 R3 2.05386 -0.00001 0.00000 0.00043 0.00043 2.05429 R4 4.34213 0.00001 0.00000 0.01699 0.01707 4.35920 R5 2.05785 0.00001 0.00000 -0.00018 -0.00018 2.05767 R6 2.86127 0.00019 0.00000 0.00046 0.00062 2.86189 R7 2.61219 0.00043 0.00000 0.00133 0.00115 2.61335 R8 4.32981 0.00059 0.00000 0.01184 0.01186 4.34167 R9 2.05814 -0.00009 0.00000 -0.00034 -0.00034 2.05780 R10 2.86413 -0.00048 0.00000 -0.00201 -0.00178 2.86235 R11 2.05374 0.00001 0.00000 0.00045 0.00045 2.05419 R12 2.04496 -0.00011 0.00000 -0.00128 -0.00130 2.04366 R13 2.61307 0.00205 0.00000 0.00196 0.00157 2.61463 R14 2.63456 0.00254 0.00000 -0.00088 -0.00073 2.63383 R15 4.45511 -0.00002 0.00000 -0.01592 -0.01599 4.43913 R16 2.04401 -0.00007 0.00000 -0.00034 -0.00034 2.04367 R17 2.62962 0.00327 0.00000 0.00525 0.00512 2.63473 R18 4.43539 -0.00024 0.00000 -0.01286 -0.01290 4.42248 R19 2.07468 0.00029 0.00000 0.00096 0.00090 2.07558 R20 2.07644 -0.00008 0.00000 -0.00020 -0.00020 2.07623 R21 2.94626 -0.00027 0.00000 -0.00393 -0.00313 2.94313 R22 2.07540 -0.00003 0.00000 0.00015 0.00005 2.07544 R23 2.07641 -0.00005 0.00000 -0.00003 -0.00003 2.07638 R24 2.68278 -0.00041 0.00000 0.00117 0.00103 2.68381 R25 2.68052 0.00007 0.00000 0.00444 0.00454 2.68506 R26 2.09323 -0.00162 0.00000 -0.00689 -0.00689 2.08635 R27 2.06420 0.00008 0.00000 0.00280 0.00280 2.06700 A1 2.06869 0.00002 0.00000 0.00057 0.00074 2.06943 A2 2.09695 -0.00001 0.00000 -0.00028 -0.00036 2.09659 A3 2.09024 0.00000 0.00000 -0.00019 -0.00031 2.08993 A4 1.68757 0.00043 0.00000 0.00789 0.00797 1.69554 A5 2.07482 0.00019 0.00000 0.00282 0.00264 2.07745 A6 2.10768 -0.00033 0.00000 -0.00171 -0.00179 2.10589 A7 1.74385 -0.00024 0.00000 -0.00617 -0.00609 1.73776 A8 1.64856 -0.00010 0.00000 -0.00466 -0.00481 1.64374 A9 2.02392 0.00010 0.00000 -0.00009 0.00016 2.02408 A10 1.68763 0.00039 0.00000 0.01026 0.01033 1.69796 A11 2.07390 0.00011 0.00000 0.00317 0.00293 2.07683 A12 2.10968 -0.00030 0.00000 -0.00303 -0.00313 2.10655 A13 1.73542 0.00000 0.00000 0.00070 0.00075 1.73617 A14 1.65166 -0.00022 0.00000 -0.00648 -0.00662 1.64505 A15 2.02496 0.00011 0.00000 -0.00215 -0.00183 2.02313 A16 2.07035 -0.00007 0.00000 -0.00169 -0.00150 2.06884 A17 2.08947 0.00006 0.00000 0.00074 0.00062 2.09009 A18 2.09597 -0.00002 0.00000 0.00061 0.00052 2.09649 A19 1.55797 0.00013 0.00000 -0.00905 -0.00907 1.54890 A20 1.87153 -0.00018 0.00000 -0.00481 -0.00475 1.86678 A21 1.77054 0.00033 0.00000 0.01170 0.01263 1.78318 A22 2.21777 -0.00015 0.00000 0.00265 0.00289 2.22066 A23 2.04500 0.00000 0.00000 -0.01347 -0.01229 2.03271 A24 1.89161 0.00001 0.00000 0.01198 0.01018 1.90179 A25 1.80700 -0.00012 0.00000 0.00757 0.00749 1.81450 A26 1.86712 -0.00012 0.00000 0.00275 0.00285 1.86996 A27 1.54106 0.00027 0.00000 0.00655 0.00654 1.54760 A28 1.76434 0.00076 0.00000 0.02034 0.02121 1.78555 A29 2.22360 -0.00011 0.00000 -0.00367 -0.00345 2.22014 A30 1.89538 -0.00038 0.00000 0.00735 0.00520 1.90058 A31 2.05014 0.00008 0.00000 -0.01898 -0.01786 2.03228 A32 1.81411 -0.00030 0.00000 -0.00284 -0.00293 1.81118 A33 1.92346 -0.00007 0.00000 -0.00054 -0.00054 1.92292 A34 1.88835 -0.00029 0.00000 -0.00247 -0.00246 1.88589 A35 1.96679 0.00050 0.00000 0.00275 0.00260 1.96940 A36 1.83610 0.00015 0.00000 0.00188 0.00183 1.83793 A37 1.93823 -0.00024 0.00000 -0.00172 -0.00157 1.93666 A38 1.90553 -0.00007 0.00000 0.00002 0.00005 1.90558 A39 1.76754 0.00026 0.00000 0.00709 0.00709 1.77463 A40 1.97019 0.00002 0.00000 -0.00034 -0.00045 1.96974 A41 1.91940 0.00004 0.00000 0.00330 0.00324 1.92264 A42 1.88583 0.00000 0.00000 -0.00053 -0.00052 1.88531 A43 1.93790 0.00008 0.00000 -0.00096 -0.00077 1.93713 A44 1.90637 -0.00010 0.00000 -0.00105 -0.00101 1.90536 A45 1.83870 -0.00004 0.00000 -0.00048 -0.00055 1.83816 A46 1.76990 0.00008 0.00000 0.00115 0.00116 1.77106 A47 1.81652 -0.00020 0.00000 0.03927 0.03122 1.84774 A48 1.81972 -0.00031 0.00000 0.03483 0.02733 1.84706 A49 1.84962 0.00201 0.00000 0.02900 0.02291 1.87252 A50 1.92986 -0.00173 0.00000 -0.01657 -0.01500 1.91486 A51 1.91155 0.00009 0.00000 0.00195 0.00336 1.91491 A52 1.92814 -0.00158 0.00000 -0.01477 -0.01328 1.91486 A53 1.91489 -0.00003 0.00000 -0.00241 -0.00096 1.91393 A54 1.92823 0.00125 0.00000 0.00372 0.00358 1.93182 D1 -1.15372 -0.00008 0.00000 0.00080 0.00103 -1.15269 D2 -2.99033 -0.00011 0.00000 0.00251 0.00263 -2.98770 D3 0.57862 -0.00001 0.00000 -0.00018 -0.00010 0.57852 D4 1.73841 -0.00005 0.00000 0.00121 0.00134 1.73975 D5 -0.09819 -0.00008 0.00000 0.00292 0.00293 -0.09526 D6 -2.81243 0.00003 0.00000 0.00023 0.00021 -2.81223 D7 -0.00090 0.00010 0.00000 0.00371 0.00373 0.00283 D8 2.89167 0.00000 0.00000 0.00227 0.00218 2.89385 D9 -2.89402 0.00007 0.00000 0.00332 0.00343 -2.89058 D10 -0.00145 -0.00003 0.00000 0.00188 0.00188 0.00043 D11 -3.04061 -0.00026 0.00000 -0.00157 -0.00151 -3.04212 D12 0.99386 -0.00011 0.00000 0.00021 -0.00008 0.99378 D13 -0.98806 -0.00020 0.00000 -0.01631 -0.01506 -1.00312 D14 -0.92981 -0.00001 0.00000 0.00205 0.00193 -0.92788 D15 3.10466 0.00014 0.00000 0.00383 0.00336 3.10802 D16 1.12274 0.00005 0.00000 -0.01269 -0.01162 1.11112 D17 1.11828 0.00003 0.00000 -0.00025 -0.00008 1.11820 D18 -1.13043 0.00018 0.00000 0.00153 0.00135 -1.12908 D19 -3.11235 0.00009 0.00000 -0.01499 -0.01363 -3.12598 D20 -0.55139 -0.00009 0.00000 -0.00081 -0.00081 -0.55220 D21 -2.72615 -0.00023 0.00000 -0.00183 -0.00195 -2.72810 D22 1.55866 -0.00020 0.00000 -0.00270 -0.00272 1.55593 D23 1.20280 0.00030 0.00000 0.00528 0.00527 1.20808 D24 -0.97195 0.00015 0.00000 0.00426 0.00413 -0.96783 D25 -2.97034 0.00018 0.00000 0.00339 0.00336 -2.96697 D26 3.00571 -0.00001 0.00000 -0.00412 -0.00406 3.00166 D27 0.83096 -0.00016 0.00000 -0.00514 -0.00520 0.82576 D28 -1.16743 -0.00013 0.00000 -0.00601 -0.00597 -1.17339 D29 1.16237 -0.00024 0.00000 -0.00801 -0.00825 1.15412 D30 -1.72924 -0.00015 0.00000 -0.00658 -0.00671 -1.73595 D31 2.98889 0.00003 0.00000 -0.00020 -0.00033 2.98856 D32 0.09728 0.00011 0.00000 0.00123 0.00121 0.09849 D33 -0.57412 -0.00015 0.00000 -0.00608 -0.00616 -0.58028 D34 2.81745 -0.00007 0.00000 -0.00465 -0.00461 2.81284 D35 -1.00689 0.00010 0.00000 0.00623 0.00652 -1.00037 D36 3.02871 0.00014 0.00000 0.00717 0.00717 3.03588 D37 0.97502 -0.00004 0.00000 0.02380 0.02240 0.99741 D38 -3.11474 -0.00012 0.00000 0.00007 0.00053 -3.11422 D39 0.92086 -0.00008 0.00000 0.00100 0.00117 0.92203 D40 -1.13284 -0.00026 0.00000 0.01763 0.01640 -1.11644 D41 1.12004 -0.00019 0.00000 0.00364 0.00378 1.12383 D42 -1.12754 -0.00014 0.00000 0.00458 0.00443 -1.12311 D43 3.10195 -0.00033 0.00000 0.02121 0.01966 3.12161 D44 2.71605 0.00020 0.00000 0.00503 0.00509 2.72114 D45 -1.56832 0.00017 0.00000 0.00561 0.00561 -1.56270 D46 0.54026 0.00020 0.00000 0.00567 0.00564 0.54590 D47 0.95947 -0.00007 0.00000 -0.00245 -0.00238 0.95709 D48 2.95829 -0.00009 0.00000 -0.00188 -0.00185 2.95643 D49 -1.21632 -0.00007 0.00000 -0.00181 -0.00183 -1.21815 D50 -0.83575 0.00002 0.00000 0.00054 0.00055 -0.83520 D51 1.16307 0.00000 0.00000 0.00111 0.00107 1.16415 D52 -3.01154 0.00002 0.00000 0.00118 0.00110 -3.01044 D53 -0.63622 -0.00008 0.00000 -0.00550 -0.00564 -0.64185 D54 1.30455 -0.00025 0.00000 -0.01822 -0.01825 1.28630 D55 -2.42521 -0.00053 0.00000 -0.01262 -0.01400 -2.43920 D56 0.00702 -0.00002 0.00000 -0.00355 -0.00351 0.00351 D57 1.77338 0.00019 0.00000 0.00584 0.00604 1.77942 D58 -1.88413 -0.00067 0.00000 -0.03119 -0.03143 -1.91556 D59 -1.78299 0.00002 0.00000 0.01138 0.01128 -1.77171 D60 -0.01663 0.00023 0.00000 0.02077 0.02083 0.00420 D61 2.60904 -0.00062 0.00000 -0.01626 -0.01664 2.59240 D62 1.90563 0.00028 0.00000 0.01290 0.01326 1.91890 D63 -2.61120 0.00049 0.00000 0.02229 0.02282 -2.58838 D64 0.01448 -0.00036 0.00000 -0.01474 -0.01465 -0.00018 D65 2.26398 -0.00113 0.00000 -0.10424 -0.10497 2.15902 D66 -2.35909 -0.00080 0.00000 -0.11178 -0.11186 -2.47095 D67 0.29716 -0.00108 0.00000 -0.10839 -0.10915 0.18801 D68 0.31933 0.00011 0.00000 0.01189 0.01196 0.33129 D69 0.65488 -0.00009 0.00000 -0.00417 -0.00406 0.65082 D70 -1.26816 -0.00013 0.00000 -0.01204 -0.01209 -1.28024 D71 2.42846 0.00091 0.00000 0.02079 0.02166 2.45012 D72 -2.27994 0.00152 0.00000 0.11595 0.11686 -2.16308 D73 -0.31945 0.00159 0.00000 0.13062 0.13160 -0.18786 D74 2.36468 0.00078 0.00000 0.10195 0.10259 2.46726 D75 -0.35608 0.00009 0.00000 0.00785 0.00779 -0.34828 D76 -0.60753 -0.00022 0.00000 -0.00603 -0.00611 -0.61364 D77 -2.63926 0.00008 0.00000 -0.00389 -0.00396 -2.64322 D78 1.58456 0.00020 0.00000 -0.00412 -0.00427 1.58029 D79 0.00652 -0.00001 0.00000 -0.00178 -0.00176 0.00476 D80 2.17114 0.00012 0.00000 0.00159 0.00159 2.17273 D81 -2.09179 0.00005 0.00000 -0.00017 -0.00012 -2.09191 D82 -2.16116 -0.00010 0.00000 -0.00181 -0.00180 -2.16296 D83 0.00346 0.00003 0.00000 0.00156 0.00155 0.00501 D84 2.02371 -0.00005 0.00000 -0.00020 -0.00015 2.02356 D85 2.10524 -0.00010 0.00000 -0.00312 -0.00315 2.10209 D86 -2.01332 0.00003 0.00000 0.00025 0.00020 -2.01312 D87 0.00693 -0.00004 0.00000 -0.00150 -0.00150 0.00542 D88 0.63057 -0.00009 0.00000 -0.00274 -0.00262 0.62795 D89 -1.56269 -0.00020 0.00000 -0.00404 -0.00387 -1.56656 D90 2.65879 -0.00009 0.00000 -0.00201 -0.00195 2.65684 D91 0.50247 -0.00162 0.00000 -0.19943 -0.19976 0.30271 D92 -1.58739 0.00001 0.00000 -0.18999 -0.18910 -1.77649 D93 2.56688 -0.00049 0.00000 -0.18513 -0.18605 2.38084 D94 -0.49435 0.00141 0.00000 0.19149 0.19163 -0.30272 D95 1.59664 -0.00032 0.00000 0.18085 0.17985 1.77648 D96 -2.55654 0.00019 0.00000 0.17421 0.17507 -2.38147 Item Value Threshold Converged? Maximum Force 0.003274 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.315412 0.001800 NO RMS Displacement 0.045874 0.001200 NO Predicted change in Energy=-1.116710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765336 0.666133 1.553750 2 6 0 -1.085130 1.371856 0.408739 3 6 0 -1.127177 -1.359819 0.314502 4 6 0 -0.788660 -0.744690 1.505931 5 1 0 -0.284171 1.169606 2.388466 6 1 0 -0.325733 -1.319241 2.304196 7 6 0 0.726259 0.705323 -0.854544 8 1 0 0.407065 1.388712 -1.629561 9 6 0 0.702563 -0.677460 -0.895873 10 1 0 0.364174 -1.301590 -1.711664 11 1 0 -1.008987 -2.438643 0.225252 12 1 0 -0.930749 2.449599 0.391899 13 6 0 -2.128483 -0.723385 -0.627105 14 1 0 -1.964987 -1.081592 -1.652446 15 1 0 -3.130123 -1.080834 -0.351279 16 6 0 -2.106959 0.832875 -0.570506 17 1 0 -1.937706 1.260502 -1.567854 18 1 0 -3.097193 1.196445 -0.263009 19 8 0 1.762325 -1.170117 -0.135543 20 8 0 1.800563 1.116612 -0.067594 21 6 0 2.580739 -0.048380 0.162620 22 1 0 3.462383 -0.043483 -0.501911 23 1 0 2.887917 -0.084173 1.211797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382521 0.000000 3 C 2.402321 2.733624 0.000000 4 C 1.411826 2.402394 1.382925 0.000000 5 H 1.087086 2.145172 3.377866 2.167466 0.000000 6 H 2.167518 3.378083 2.145423 1.087031 2.490621 7 C 2.833068 2.306789 3.011096 3.157429 3.428358 8 H 3.468446 2.526182 3.699689 3.976490 4.082935 9 C 3.156046 3.016215 2.297514 2.827884 3.895148 10 H 3.976262 3.707277 2.516519 3.462959 4.830965 11 H 3.385840 3.815675 1.088943 2.134985 4.268995 12 H 2.134949 1.088874 3.815264 3.385962 2.458195 13 C 2.923193 2.559608 1.514690 2.519012 4.009809 14 H 3.843619 3.322957 2.155974 3.387123 4.921587 15 H 3.503319 3.282577 2.129059 3.007436 4.546441 16 C 2.517979 1.514449 2.559516 2.922023 3.491627 17 H 3.387054 2.155506 3.326606 3.845681 4.288929 18 H 3.003232 2.128477 3.278562 3.496639 3.865764 19 O 3.551704 3.855629 2.930486 3.063160 4.004132 20 O 3.068474 2.935859 3.853618 3.555911 3.221980 21 C 3.693507 3.939066 3.935934 3.693532 3.826956 22 H 4.754252 4.848953 4.843896 4.753366 4.884929 23 H 3.745151 4.306974 4.307365 3.747001 3.608137 6 7 8 9 10 6 H 0.000000 7 C 3.896560 0.000000 8 H 4.831609 1.081461 0.000000 9 C 3.421947 1.383603 2.212393 0.000000 10 H 4.074729 2.212116 2.691896 1.081462 0.000000 11 H 2.458028 3.749875 4.482654 2.699647 2.632510 12 H 4.269318 2.709574 2.646040 3.755604 4.491461 13 C 3.492488 3.200388 3.448895 2.844146 2.779196 14 H 4.289365 3.327540 3.424845 2.802062 2.340278 15 H 3.869494 4.279639 4.499374 3.892143 3.756261 16 C 4.008526 2.850276 2.784039 3.206305 3.459000 17 H 4.924053 2.813138 2.349084 3.343393 3.447267 18 H 4.538745 3.899987 3.766200 4.283712 4.507754 19 O 3.214739 2.260016 3.258286 1.394241 2.110987 20 O 4.009976 1.393764 2.110833 2.260608 3.257895 21 C 3.827403 2.245392 3.162594 2.245817 3.161745 22 H 4.883812 2.858572 3.557772 2.858975 3.556014 23 H 3.611963 3.092868 4.049362 3.093548 4.049445 11 12 13 14 15 11 H 0.000000 12 H 4.891708 0.000000 13 C 2.218534 3.541294 0.000000 14 H 2.506247 4.209312 1.098348 0.000000 15 H 2.583651 4.225342 1.098696 1.746591 0.000000 16 C 3.541413 2.218894 1.557438 2.203619 2.181102 17 H 4.214431 2.503706 2.203909 2.343780 2.895474 18 H 4.220530 2.587041 2.180989 2.898600 2.279227 19 O 3.069121 4.542377 3.947099 4.025132 4.898016 20 O 4.540834 3.073769 4.374477 4.639314 5.405637 21 C 4.313167 4.315439 4.822454 5.002561 5.826148 22 H 5.124325 5.129714 5.633447 5.644267 6.675322 23 H 4.658612 4.655582 5.380932 5.722711 6.297091 16 17 18 19 20 16 C 0.000000 17 H 1.098278 0.000000 18 H 1.098773 1.746750 0.000000 19 O 4.378645 4.652919 5.406643 0.000000 20 O 3.949957 4.030650 4.902304 2.288059 0.000000 21 C 4.825826 5.012390 5.828350 1.420210 1.420873 22 H 5.638287 5.656640 6.680010 2.072132 2.072703 23 H 5.382042 5.728984 6.295759 2.064354 2.064235 21 22 23 21 C 0.000000 22 H 1.104048 0.000000 23 H 1.093807 1.807889 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 -0.812230 0.705634 1.466396 2 6 0 -1.106217 1.366989 0.288455 3 6 0 -1.101170 -1.366629 0.285979 4 6 0 -0.811257 -0.706192 1.465917 5 1 0 -0.366443 1.244996 2.298334 6 1 0 -0.365147 -1.245625 2.297562 7 6 0 0.755524 0.689749 -0.893301 8 1 0 0.450549 1.341194 -1.700870 9 6 0 0.755463 -0.693845 -0.888264 10 1 0 0.453694 -1.350687 -1.692660 11 1 0 -0.962789 -2.445646 0.237301 12 1 0 -0.968762 2.446057 0.239842 13 6 0 -2.081677 -0.779419 -0.708041 14 1 0 -1.879408 -1.168919 -1.714891 15 1 0 -3.085810 -1.144598 -0.452124 16 6 0 -2.087076 0.778003 -0.703799 17 1 0 -1.892621 1.174818 -1.709255 18 1 0 -3.092453 1.134589 -0.440428 19 8 0 1.797924 -1.142449 -0.078364 20 8 0 1.797090 1.145593 -0.087121 21 6 0 2.588099 0.002558 0.207254 22 1 0 3.490547 0.000347 -0.428753 23 1 0 2.861778 0.007230 1.266258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536836 0.9987037 0.9269551 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0480937308 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000906 0.000384 -0.000056 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577600 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0093 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 0.000041241 -0.000207136 -0.000006816 2 6 0.000075774 -0.000148742 0.000004805 3 6 0.000028866 0.000075784 0.000113580 4 6 -0.000062264 0.000193908 -0.000081557 5 1 -0.000030664 -0.000001668 0.000017613 6 1 -0.000048491 -0.000011068 0.000027970 7 6 0.000611683 -0.000192920 0.000278405 8 1 -0.000079813 0.000053801 0.000158919 9 6 0.000821330 0.000239061 0.000376156 10 1 -0.000035554 -0.000025455 0.000049335 11 1 0.000044725 0.000007844 0.000002787 12 1 0.000043948 0.000004065 -0.000014705 13 6 -0.000047280 -0.000061476 0.000018155 14 1 0.000048527 -0.000023055 0.000012607 15 1 -0.000010161 -0.000000575 0.000003144 16 6 -0.000029726 0.000150101 -0.000020174 17 1 0.000008985 -0.000049732 -0.000020802 18 1 -0.000007887 0.000012783 -0.000023952 19 8 -0.000795588 -0.000081407 0.000048032 20 8 -0.000624348 -0.000141377 0.000034061 21 6 -0.000252825 0.000216629 -0.001022739 22 1 0.000556967 0.000023997 0.000204609 23 1 -0.000257446 -0.000033364 -0.000159431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022739 RMS 0.000247952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781646 RMS 0.000121085 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03241 0.00030 0.00254 0.00305 0.00452 Eigenvalues --- 0.00667 0.00935 0.01391 0.01411 0.01549 Eigenvalues --- 0.01604 0.01949 0.02080 0.02112 0.02817 Eigenvalues --- 0.03041 0.03307 0.03583 0.03766 0.03889 Eigenvalues --- 0.04228 0.04398 0.04546 0.05566 0.05744 Eigenvalues --- 0.06010 0.06419 0.07056 0.07747 0.07947 Eigenvalues --- 0.09185 0.09350 0.09988 0.10896 0.11243 Eigenvalues --- 0.11709 0.11933 0.12835 0.14902 0.17404 Eigenvalues --- 0.22142 0.22782 0.23179 0.25219 0.25808 Eigenvalues --- 0.28091 0.28226 0.29034 0.30066 0.30394 Eigenvalues --- 0.30798 0.32727 0.33733 0.34966 0.35293 Eigenvalues --- 0.35947 0.36112 0.36170 0.36593 0.37692 Eigenvalues --- 0.41659 0.44036 0.46220 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.54524 0.51457 0.16924 -0.16239 -0.14984 D74 D3 D33 D20 D6 1 0.13916 -0.13531 0.12779 0.12746 -0.12686 RFO step: Lambda0=2.111985338D-07 Lambda=-1.89547454D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331011 RMS(Int)= 0.00001142 Iteration 2 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61259 0.00001 0.00000 0.00055 0.00055 2.61313 R2 2.66797 -0.00022 0.00000 -0.00090 -0.00090 2.66706 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.35920 -0.00004 0.00000 -0.00759 -0.00759 4.35161 R5 2.05767 0.00001 0.00000 0.00011 0.00011 2.05778 R6 2.86189 0.00000 0.00000 0.00052 0.00052 2.86241 R7 2.61335 -0.00009 0.00000 -0.00026 -0.00026 2.61309 R8 4.34167 0.00007 0.00000 0.00359 0.00359 4.34526 R9 2.05780 0.00000 0.00000 -0.00003 -0.00003 2.05778 R10 2.86235 -0.00002 0.00000 0.00000 0.00000 2.86235 R11 2.05419 0.00001 0.00000 0.00010 0.00010 2.05429 R12 2.04366 -0.00006 0.00000 -0.00020 -0.00020 2.04347 R13 2.61463 -0.00011 0.00000 -0.00012 -0.00012 2.61451 R14 2.63383 -0.00075 0.00000 -0.00232 -0.00232 2.63152 R15 4.43913 -0.00003 0.00000 -0.01522 -0.01521 4.42391 R16 2.04367 -0.00002 0.00000 -0.00003 -0.00003 2.04363 R17 2.63473 -0.00078 0.00000 -0.00302 -0.00302 2.63171 R18 4.42248 -0.00002 0.00000 0.00050 0.00051 4.42299 R19 2.07558 0.00001 0.00000 0.00000 0.00000 2.07558 R20 2.07623 0.00001 0.00000 0.00006 0.00006 2.07629 R21 2.94313 -0.00003 0.00000 0.00031 0.00031 2.94344 R22 2.07544 -0.00002 0.00000 0.00013 0.00013 2.07558 R23 2.07638 0.00001 0.00000 -0.00010 -0.00010 2.07628 R24 2.68381 -0.00003 0.00000 0.00075 0.00075 2.68456 R25 2.68506 -0.00023 0.00000 -0.00082 -0.00082 2.68424 R26 2.08635 0.00032 0.00000 0.00090 0.00090 2.08724 R27 2.06700 -0.00023 0.00000 -0.00050 -0.00050 2.06650 A1 2.06943 -0.00001 0.00000 -0.00035 -0.00035 2.06908 A2 2.09659 0.00002 0.00000 0.00004 0.00005 2.09664 A3 2.08993 -0.00001 0.00000 0.00029 0.00029 2.09023 A4 1.69554 0.00003 0.00000 0.00223 0.00223 1.69778 A5 2.07745 0.00000 0.00000 -0.00066 -0.00066 2.07679 A6 2.10589 0.00003 0.00000 0.00046 0.00046 2.10635 A7 1.73776 -0.00004 0.00000 -0.00070 -0.00070 1.73706 A8 1.64374 0.00002 0.00000 -0.00017 -0.00018 1.64357 A9 2.02408 -0.00004 0.00000 -0.00038 -0.00038 2.02370 A10 1.69796 0.00004 0.00000 0.00072 0.00072 1.69868 A11 2.07683 0.00000 0.00000 0.00010 0.00010 2.07693 A12 2.10655 0.00002 0.00000 -0.00070 -0.00070 2.10585 A13 1.73617 -0.00002 0.00000 -0.00050 -0.00050 1.73567 A14 1.64505 0.00000 0.00000 -0.00007 -0.00008 1.64497 A15 2.02313 -0.00003 0.00000 0.00052 0.00052 2.02365 A16 2.06884 0.00001 0.00000 -0.00006 -0.00006 2.06878 A17 2.09009 -0.00001 0.00000 0.00023 0.00023 2.09033 A18 2.09649 0.00000 0.00000 0.00026 0.00026 2.09675 A19 1.54890 -0.00004 0.00000 -0.00213 -0.00212 1.54678 A20 1.86678 0.00000 0.00000 0.00081 0.00081 1.86760 A21 1.78318 -0.00008 0.00000 0.00168 0.00168 1.78485 A22 2.22066 0.00006 0.00000 0.00014 0.00013 2.22079 A23 2.03271 -0.00008 0.00000 -0.00014 -0.00014 2.03257 A24 1.90179 0.00008 0.00000 -0.00006 -0.00006 1.90173 A25 1.81450 0.00004 0.00000 0.00050 0.00048 1.81498 A26 1.86996 -0.00004 0.00000 -0.00090 -0.00091 1.86906 A27 1.54760 0.00000 0.00000 -0.00212 -0.00212 1.54548 A28 1.78555 -0.00009 0.00000 -0.00102 -0.00102 1.78453 A29 2.22014 0.00003 0.00000 0.00063 0.00062 2.22077 A30 1.90058 0.00013 0.00000 0.00109 0.00110 1.90167 A31 2.03228 -0.00011 0.00000 0.00046 0.00046 2.03274 A32 1.81118 0.00001 0.00000 0.00450 0.00449 1.81567 A33 1.92292 -0.00001 0.00000 -0.00017 -0.00017 1.92275 A34 1.88589 0.00000 0.00000 -0.00011 -0.00011 1.88578 A35 1.96940 -0.00001 0.00000 0.00000 -0.00001 1.96939 A36 1.83793 0.00000 0.00000 0.00043 0.00043 1.83835 A37 1.93666 0.00000 0.00000 -0.00019 -0.00019 1.93647 A38 1.90558 0.00001 0.00000 0.00008 0.00008 1.90567 A39 1.77463 0.00002 0.00000 -0.00245 -0.00246 1.77217 A40 1.96974 -0.00007 0.00000 -0.00082 -0.00083 1.96891 A41 1.92264 0.00002 0.00000 0.00025 0.00023 1.92287 A42 1.88531 0.00003 0.00000 0.00090 0.00090 1.88622 A43 1.93713 0.00002 0.00000 -0.00058 -0.00057 1.93656 A44 1.90536 0.00001 0.00000 0.00035 0.00034 1.90570 A45 1.83816 -0.00002 0.00000 0.00002 0.00002 1.83818 A46 1.77106 -0.00002 0.00000 0.00266 0.00265 1.77371 A47 1.84774 -0.00023 0.00000 -0.00077 -0.00077 1.84697 A48 1.84706 -0.00016 0.00000 0.00006 0.00006 1.84712 A49 1.87252 0.00007 0.00000 0.00049 0.00049 1.87301 A50 1.91486 0.00034 0.00000 0.00346 0.00345 1.91831 A51 1.91491 -0.00030 0.00000 -0.00321 -0.00321 1.91171 A52 1.91486 0.00027 0.00000 0.00317 0.00317 1.91802 A53 1.91393 -0.00023 0.00000 -0.00185 -0.00185 1.91208 A54 1.93182 -0.00015 0.00000 -0.00199 -0.00199 1.92983 D1 -1.15269 -0.00001 0.00000 0.00066 0.00066 -1.15203 D2 -2.98770 0.00001 0.00000 0.00031 0.00030 -2.98740 D3 0.57852 0.00003 0.00000 0.00194 0.00194 0.58046 D4 1.73975 0.00000 0.00000 0.00064 0.00065 1.74040 D5 -0.09526 0.00002 0.00000 0.00029 0.00029 -0.09496 D6 -2.81223 0.00004 0.00000 0.00193 0.00193 -2.81030 D7 0.00283 0.00002 0.00000 -0.00253 -0.00253 0.00031 D8 2.89385 0.00002 0.00000 -0.00056 -0.00056 2.89329 D9 -2.89058 0.00000 0.00000 -0.00248 -0.00248 -2.89306 D10 0.00043 0.00000 0.00000 -0.00051 -0.00051 -0.00008 D11 -3.04212 0.00003 0.00000 0.00188 0.00187 -3.04025 D12 0.99378 -0.00002 0.00000 0.00234 0.00235 0.99612 D13 -1.00312 -0.00007 0.00000 0.00138 0.00138 -1.00174 D14 -0.92788 0.00003 0.00000 0.00163 0.00162 -0.92626 D15 3.10802 -0.00002 0.00000 0.00209 0.00210 3.11011 D16 1.11112 -0.00007 0.00000 0.00113 0.00113 1.11225 D17 1.11820 -0.00001 0.00000 0.00108 0.00107 1.11927 D18 -1.12908 -0.00006 0.00000 0.00155 0.00155 -1.12754 D19 -3.12598 -0.00011 0.00000 0.00058 0.00058 -3.12540 D20 -0.55220 -0.00002 0.00000 0.00281 0.00281 -0.54939 D21 -2.72810 -0.00002 0.00000 0.00399 0.00398 -2.72412 D22 1.55593 -0.00002 0.00000 0.00334 0.00334 1.55927 D23 1.20808 0.00003 0.00000 0.00541 0.00542 1.21349 D24 -0.96783 0.00004 0.00000 0.00660 0.00659 -0.96123 D25 -2.96697 0.00003 0.00000 0.00595 0.00595 -2.96103 D26 3.00166 -0.00001 0.00000 0.00447 0.00447 3.00613 D27 0.82576 -0.00001 0.00000 0.00565 0.00564 0.83140 D28 -1.17339 -0.00001 0.00000 0.00500 0.00500 -1.16839 D29 1.15412 -0.00002 0.00000 -0.00099 -0.00099 1.15313 D30 -1.73595 -0.00002 0.00000 -0.00296 -0.00296 -1.73891 D31 2.98856 -0.00002 0.00000 -0.00112 -0.00111 2.98744 D32 0.09849 -0.00002 0.00000 -0.00309 -0.00309 0.09540 D33 -0.58028 -0.00004 0.00000 -0.00120 -0.00119 -0.58147 D34 2.81284 -0.00004 0.00000 -0.00317 -0.00316 2.80968 D35 -1.00037 0.00000 0.00000 0.00319 0.00319 -0.99718 D36 3.03588 -0.00002 0.00000 0.00351 0.00352 3.03940 D37 0.99741 0.00010 0.00000 0.00362 0.00362 1.00103 D38 -3.11422 0.00000 0.00000 0.00301 0.00301 -3.11121 D39 0.92203 -0.00002 0.00000 0.00334 0.00334 0.92537 D40 -1.11644 0.00009 0.00000 0.00344 0.00344 -1.11300 D41 1.12383 0.00003 0.00000 0.00258 0.00258 1.12641 D42 -1.12311 0.00001 0.00000 0.00291 0.00291 -1.12020 D43 3.12161 0.00012 0.00000 0.00301 0.00301 3.12462 D44 2.72114 0.00002 0.00000 0.00527 0.00527 2.72641 D45 -1.56270 0.00002 0.00000 0.00563 0.00563 -1.55707 D46 0.54590 0.00003 0.00000 0.00566 0.00565 0.55155 D47 0.95709 -0.00002 0.00000 0.00460 0.00460 0.96169 D48 2.95643 -0.00002 0.00000 0.00496 0.00496 2.96139 D49 -1.21815 -0.00002 0.00000 0.00499 0.00498 -1.21317 D50 -0.83520 0.00000 0.00000 0.00511 0.00511 -0.83009 D51 1.16415 0.00001 0.00000 0.00547 0.00547 1.16961 D52 -3.01044 0.00001 0.00000 0.00549 0.00549 -3.00495 D53 -0.64185 -0.00003 0.00000 -0.00497 -0.00498 -0.64683 D54 1.28630 -0.00004 0.00000 -0.00560 -0.00560 1.28070 D55 -2.43920 0.00009 0.00000 -0.00576 -0.00577 -2.44497 D56 0.00351 0.00000 0.00000 -0.00310 -0.00309 0.00042 D57 1.77942 -0.00002 0.00000 -0.00640 -0.00640 1.77301 D58 -1.91556 0.00006 0.00000 -0.00198 -0.00198 -1.91754 D59 -1.77171 0.00003 0.00000 -0.00099 -0.00099 -1.77270 D60 0.00420 0.00000 0.00000 -0.00430 -0.00430 -0.00010 D61 2.59240 0.00008 0.00000 0.00012 0.00012 2.59252 D62 1.91890 -0.00005 0.00000 -0.00081 -0.00081 1.91808 D63 -2.58838 -0.00007 0.00000 -0.00412 -0.00412 -2.59251 D64 -0.00018 0.00001 0.00000 0.00030 0.00030 0.00012 D65 2.15902 0.00016 0.00000 0.00011 0.00011 2.15913 D66 -2.47095 0.00005 0.00000 -0.00149 -0.00149 -2.47244 D67 0.18801 0.00016 0.00000 -0.00156 -0.00155 0.18646 D68 0.33129 0.00007 0.00000 0.00939 0.00940 0.34069 D69 0.65082 -0.00001 0.00000 -0.00272 -0.00272 0.64809 D70 -1.28024 0.00003 0.00000 -0.00003 -0.00002 -1.28027 D71 2.45012 -0.00012 0.00000 -0.00490 -0.00490 2.44523 D72 -2.16308 -0.00012 0.00000 0.00231 0.00231 -2.16077 D73 -0.18786 -0.00015 0.00000 0.00124 0.00124 -0.18662 D74 2.46726 -0.00004 0.00000 0.00515 0.00515 2.47241 D75 -0.34828 -0.00001 0.00000 0.00593 0.00593 -0.34236 D76 -0.61364 0.00000 0.00000 -0.00512 -0.00512 -0.61875 D77 -2.64322 0.00000 0.00000 -0.00514 -0.00514 -2.64836 D78 1.58029 -0.00001 0.00000 -0.00539 -0.00539 1.57489 D79 0.00476 0.00000 0.00000 -0.00601 -0.00601 -0.00125 D80 2.17273 0.00000 0.00000 -0.00675 -0.00676 2.16597 D81 -2.09191 -0.00001 0.00000 -0.00685 -0.00685 -2.09876 D82 -2.16296 0.00001 0.00000 -0.00564 -0.00563 -2.16859 D83 0.00501 0.00001 0.00000 -0.00638 -0.00638 -0.00137 D84 2.02356 0.00000 0.00000 -0.00648 -0.00648 2.01708 D85 2.10209 0.00000 0.00000 -0.00610 -0.00610 2.09600 D86 -2.01312 0.00000 0.00000 -0.00684 -0.00684 -2.01997 D87 0.00542 0.00000 0.00000 -0.00694 -0.00694 -0.00152 D88 0.62795 -0.00005 0.00000 -0.00755 -0.00756 0.62039 D89 -1.56656 0.00000 0.00000 -0.00624 -0.00625 -1.57280 D90 2.65684 -0.00001 0.00000 -0.00637 -0.00637 2.65047 D91 0.30271 0.00026 0.00000 -0.00221 -0.00221 0.30050 D92 -1.77649 -0.00029 0.00000 -0.00823 -0.00824 -1.78472 D93 2.38084 -0.00014 0.00000 -0.00592 -0.00592 2.37492 D94 -0.30272 -0.00027 0.00000 0.00228 0.00228 -0.30045 D95 1.77648 0.00034 0.00000 0.00848 0.00848 1.78496 D96 -2.38147 0.00018 0.00000 0.00686 0.00686 -2.37462 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.013377 0.001800 NO RMS Displacement 0.003310 0.001200 NO Predicted change in Energy=-9.393125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765589 0.665443 1.554256 2 6 0 -1.083405 1.370525 0.407950 3 6 0 -1.126051 -1.360290 0.315361 4 6 0 -0.787776 -0.744925 1.506576 5 1 0 -0.286737 1.169645 2.389853 6 1 0 -0.325851 -1.319286 2.305629 7 6 0 0.725765 0.707701 -0.853136 8 1 0 0.405388 1.393219 -1.625635 9 6 0 0.702677 -0.674902 -0.898431 10 1 0 0.360341 -1.297364 -1.713827 11 1 0 -1.006077 -2.438865 0.225654 12 1 0 -0.929345 2.448380 0.391538 13 6 0 -2.129348 -0.724616 -0.624641 14 1 0 -1.969752 -1.085987 -1.649488 15 1 0 -3.130716 -1.079317 -0.344200 16 6 0 -2.104482 0.831922 -0.572708 17 1 0 -1.930960 1.255570 -1.571096 18 1 0 -3.094747 1.199004 -0.269700 19 8 0 1.761847 -1.170109 -0.141871 20 8 0 1.800028 1.116792 -0.067156 21 6 0 2.579711 -0.048541 0.160303 22 1 0 3.466762 -0.041636 -0.497771 23 1 0 2.880912 -0.088105 1.210804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382811 0.000000 3 C 2.401746 2.732717 0.000000 4 C 1.411348 2.401980 1.382786 0.000000 5 H 1.087079 2.145454 3.377652 2.167210 0.000000 6 H 2.167274 3.377893 2.145500 1.087083 2.490663 7 C 2.832219 2.302775 3.011843 3.157400 3.428635 8 H 3.465913 2.520414 3.700619 3.975682 4.080829 9 C 3.157215 3.013386 2.299412 2.830268 3.897962 10 H 3.975009 3.701888 2.516133 3.463287 4.831670 11 H 3.385224 3.814533 1.088929 2.134912 4.268788 12 H 2.134852 1.088933 3.814506 3.385343 2.457920 13 C 2.922276 2.559269 1.514692 2.518396 4.008818 14 H 3.844671 3.324623 2.155854 3.387349 4.923078 15 H 3.498878 3.280082 2.129002 3.004423 4.541045 16 C 2.518795 1.514722 2.559646 2.922941 3.492138 17 H 3.387355 2.155966 3.324052 3.844597 4.289519 18 H 3.006074 2.129349 3.281470 3.500876 3.867687 19 O 3.554438 3.853905 2.930048 3.065736 4.010084 20 O 3.068401 2.933308 3.852816 3.555187 3.224016 21 C 3.693766 3.936178 3.934132 3.692881 3.830326 22 H 4.756424 4.849593 4.847057 4.755325 4.888183 23 H 3.739353 4.299765 4.298374 3.738738 3.606396 6 7 8 9 10 6 H 0.000000 7 C 3.897740 0.000000 8 H 4.831898 1.081356 0.000000 9 C 3.426238 1.383538 2.212314 0.000000 10 H 4.077667 2.212376 2.692405 1.081445 0.000000 11 H 2.458142 3.750193 4.483790 2.700921 2.632814 12 H 4.268871 2.705285 2.638913 3.752653 4.486251 13 C 3.491807 3.202408 3.451391 2.845663 2.777214 14 H 4.289498 3.334263 3.433412 2.806235 2.340545 15 H 3.866063 4.280759 4.501060 3.894307 3.756448 16 C 4.009495 2.846818 2.779057 3.202617 3.451284 17 H 4.922932 2.806033 2.341035 3.333954 3.433352 18 H 4.543225 3.895907 3.758619 4.281034 4.500554 19 O 3.220403 2.259543 3.257635 1.392642 2.109847 20 O 4.010480 1.392538 2.109572 2.259505 3.257663 21 C 3.828774 2.244120 3.161634 2.244215 3.161885 22 H 4.886242 2.863713 3.564113 2.863864 3.564477 23 H 3.605243 3.088335 4.045729 3.088350 4.045868 11 12 13 14 15 11 H 0.000000 12 H 4.890661 0.000000 13 C 2.218871 3.541261 0.000000 14 H 2.505016 4.211886 1.098350 0.000000 15 H 2.585961 4.222794 1.098725 1.746900 0.000000 16 C 3.541458 2.218931 1.557602 2.203630 2.181331 17 H 4.211006 2.505586 2.203695 2.343191 2.897652 18 H 4.223980 2.585951 2.181351 2.896656 2.279823 19 O 3.066956 4.540980 3.946255 4.025520 4.897586 20 O 4.539015 3.071320 4.375108 4.644056 5.404802 21 C 4.309964 4.312952 4.821664 5.004922 5.824602 22 H 5.126045 5.129991 5.639061 5.654450 6.680350 23 H 4.648147 4.650054 5.373705 5.718914 6.288100 16 17 18 19 20 16 C 0.000000 17 H 1.098347 0.000000 18 H 1.098721 1.746777 0.000000 19 O 4.375185 4.643644 5.405140 0.000000 20 O 3.947396 4.025093 4.899654 2.288439 0.000000 21 C 4.822259 5.004458 5.825868 1.420607 1.420437 22 H 5.639812 5.654218 6.681662 2.075296 2.074942 23 H 5.374152 5.718264 6.289438 2.062224 2.062344 21 22 23 21 C 0.000000 22 H 1.104522 0.000000 23 H 1.093545 1.806823 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 -0.813453 0.704888 1.467127 2 6 0 -1.103941 1.366290 0.288004 3 6 0 -1.101389 -1.366425 0.285967 4 6 0 -0.812301 -0.706459 1.466208 5 1 0 -0.370384 1.244317 2.300463 6 1 0 -0.368309 -1.246344 2.298761 7 6 0 0.756029 0.692048 -0.890420 8 1 0 0.450895 1.346231 -1.695571 9 6 0 0.755773 -0.691489 -0.889919 10 1 0 0.450283 -1.346173 -1.694647 11 1 0 -0.961893 -2.445250 0.236544 12 1 0 -0.966057 2.445408 0.240383 13 6 0 -2.082666 -0.778875 -0.707095 14 1 0 -1.883644 -1.171292 -1.713460 15 1 0 -3.087190 -1.140587 -0.447681 16 6 0 -2.083535 0.778727 -0.706756 17 1 0 -1.883577 1.171898 -1.712639 18 1 0 -3.088839 1.139235 -0.448713 19 8 0 1.796799 -1.143819 -0.083001 20 8 0 1.797222 1.144620 -0.084034 21 6 0 2.586812 0.000492 0.207788 22 1 0 3.494971 0.000255 -0.420874 23 1 0 2.853610 0.000708 1.268287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534306 0.9992052 0.9275282 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1648772941 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000414 0.000222 0.000268 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490585961 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0093 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 -0.000031360 0.000069881 -0.000049226 2 6 -0.000011064 0.000005487 -0.000000726 3 6 -0.000020664 0.000008115 -0.000012532 4 6 -0.000017754 -0.000046557 0.000044946 5 1 -0.000000048 0.000008619 -0.000001517 6 1 0.000001133 0.000004920 -0.000006700 7 6 -0.000142343 -0.000144013 -0.000109683 8 1 -0.000052429 0.000029172 -0.000000841 9 6 -0.000209784 0.000082242 -0.000109041 10 1 0.000042649 0.000034344 -0.000013200 11 1 -0.000013498 -0.000002563 0.000004770 12 1 0.000016457 -0.000004698 -0.000021395 13 6 -0.000003548 -0.000046745 -0.000031760 14 1 -0.000003550 -0.000010465 0.000017726 15 1 0.000002086 -0.000001568 -0.000012591 16 6 0.000083329 -0.000001638 0.000030901 17 1 0.000011966 0.000010244 0.000026235 18 1 0.000002691 0.000002113 0.000015698 19 8 0.000137242 0.000103501 0.000002109 20 8 0.000058306 -0.000016282 0.000055439 21 6 0.000146637 -0.000080881 0.000185568 22 1 -0.000032870 -0.000019739 -0.000036295 23 1 0.000036415 0.000016510 0.000022115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209784 RMS 0.000060639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192197 RMS 0.000031850 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03243 -0.00051 0.00251 0.00306 0.00448 Eigenvalues --- 0.00660 0.00927 0.01389 0.01409 0.01549 Eigenvalues --- 0.01606 0.01945 0.02084 0.02112 0.02817 Eigenvalues --- 0.03039 0.03308 0.03587 0.03768 0.03888 Eigenvalues --- 0.04228 0.04398 0.04545 0.05567 0.05745 Eigenvalues --- 0.06011 0.06415 0.07056 0.07748 0.07952 Eigenvalues --- 0.09188 0.09357 0.10072 0.10897 0.11246 Eigenvalues --- 0.11710 0.11934 0.12837 0.14902 0.17409 Eigenvalues --- 0.22143 0.22785 0.23187 0.25230 0.25829 Eigenvalues --- 0.28091 0.28230 0.29044 0.30066 0.30397 Eigenvalues --- 0.30806 0.32734 0.33746 0.34966 0.35294 Eigenvalues --- 0.35947 0.36113 0.36196 0.36613 0.37768 Eigenvalues --- 0.41673 0.44038 0.46221 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.54515 0.51439 0.16955 -0.16286 -0.14987 D74 D3 D33 D20 D6 1 0.13947 -0.13517 0.12768 0.12742 -0.12670 RFO step: Lambda0=1.059488469D-09 Lambda=-5.07740522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05119665 RMS(Int)= 0.00258240 Iteration 2 RMS(Cart)= 0.00277069 RMS(Int)= 0.00089713 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00089712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 -0.00006 0.00000 -0.00133 -0.00098 2.61215 R2 2.66706 0.00004 0.00000 0.00296 0.00363 2.67069 R3 2.05428 0.00000 0.00000 -0.00004 -0.00004 2.05424 R4 4.35161 0.00000 0.00000 0.01227 0.01216 4.36377 R5 2.05778 0.00000 0.00000 0.00024 0.00024 2.05803 R6 2.86241 -0.00004 0.00000 -0.00104 -0.00156 2.86085 R7 2.61309 0.00002 0.00000 -0.00027 0.00003 2.61312 R8 4.34526 0.00003 0.00000 -0.01718 -0.01748 4.32778 R9 2.05778 0.00000 0.00000 -0.00044 -0.00044 2.05734 R10 2.86235 -0.00002 0.00000 -0.00204 -0.00243 2.85992 R11 2.05429 -0.00001 0.00000 -0.00007 -0.00007 2.05422 R12 2.04347 0.00002 0.00000 -0.00058 -0.00141 2.04205 R13 2.61451 -0.00011 0.00000 -0.00435 -0.00562 2.60888 R14 2.63152 0.00019 0.00000 0.00149 0.00140 2.63292 R15 4.42391 -0.00005 0.00000 -0.16367 -0.16322 4.26070 R16 2.04363 -0.00002 0.00000 0.00058 0.00017 2.04381 R17 2.63171 0.00018 0.00000 0.01309 0.01296 2.64467 R18 4.42299 0.00001 0.00000 0.10949 0.10977 4.53276 R19 2.07558 -0.00001 0.00000 -0.00138 -0.00099 2.07459 R20 2.07629 0.00000 0.00000 0.00008 0.00008 2.07637 R21 2.94344 0.00003 0.00000 0.00140 0.00168 2.94512 R22 2.07558 -0.00003 0.00000 0.00069 0.00125 2.07682 R23 2.07628 0.00000 0.00000 -0.00020 -0.00020 2.07608 R24 2.68456 -0.00002 0.00000 -0.00653 -0.00631 2.67825 R25 2.68424 0.00007 0.00000 0.00637 0.00666 2.69090 R26 2.08724 0.00000 0.00000 0.00003 0.00003 2.08727 R27 2.06650 0.00003 0.00000 0.00078 0.00078 2.06728 A1 2.06908 0.00001 0.00000 0.00361 0.00292 2.07200 A2 2.09664 -0.00001 0.00000 -0.00439 -0.00406 2.09258 A3 2.09023 0.00000 0.00000 -0.00096 -0.00059 2.08964 A4 1.69778 0.00001 0.00000 -0.00590 -0.00500 1.69278 A5 2.07679 -0.00001 0.00000 -0.00062 -0.00060 2.07620 A6 2.10635 -0.00001 0.00000 0.01381 0.01347 2.11981 A7 1.73706 0.00000 0.00000 0.00213 0.00284 1.73991 A8 1.64357 -0.00001 0.00000 -0.02238 -0.02432 1.61925 A9 2.02370 0.00001 0.00000 -0.00228 -0.00220 2.02150 A10 1.69868 0.00000 0.00000 0.01294 0.01384 1.71252 A11 2.07693 0.00000 0.00000 0.00219 0.00223 2.07916 A12 2.10585 0.00000 0.00000 -0.01425 -0.01461 2.09125 A13 1.73567 0.00001 0.00000 -0.00545 -0.00494 1.73073 A14 1.64497 -0.00001 0.00000 0.01353 0.01172 1.65669 A15 2.02365 0.00000 0.00000 0.00309 0.00336 2.02701 A16 2.06878 -0.00002 0.00000 -0.00395 -0.00470 2.06409 A17 2.09033 0.00001 0.00000 0.00077 0.00118 2.09151 A18 2.09675 0.00001 0.00000 0.00402 0.00437 2.10112 A19 1.54678 -0.00002 0.00000 -0.03096 -0.03079 1.51598 A20 1.86760 0.00002 0.00000 -0.00828 -0.00923 1.85836 A21 1.78485 0.00001 0.00000 0.01603 0.01689 1.80174 A22 2.22079 0.00001 0.00000 0.01014 0.00873 2.22952 A23 2.03257 0.00002 0.00000 0.00393 0.00495 2.03752 A24 1.90173 -0.00003 0.00000 0.00040 0.00047 1.90220 A25 1.81498 0.00000 0.00000 -0.01536 -0.01982 1.79516 A26 1.86906 0.00000 0.00000 0.01004 0.00909 1.87814 A27 1.54548 0.00000 0.00000 0.02261 0.02266 1.56815 A28 1.78453 0.00002 0.00000 -0.01079 -0.01002 1.77451 A29 2.22077 0.00001 0.00000 -0.00483 -0.00591 2.21485 A30 1.90167 -0.00004 0.00000 -0.00335 -0.00328 1.89839 A31 2.03274 0.00002 0.00000 -0.00500 -0.00416 2.02858 A32 1.81567 0.00000 0.00000 0.02283 0.01910 1.83477 A33 1.92275 0.00001 0.00000 0.00255 0.00175 1.92450 A34 1.88578 0.00000 0.00000 -0.00839 -0.00704 1.87874 A35 1.96939 -0.00002 0.00000 0.00170 -0.00086 1.96852 A36 1.83835 0.00000 0.00000 0.00428 0.00389 1.84225 A37 1.93647 0.00000 0.00000 0.00006 0.00241 1.93888 A38 1.90567 0.00001 0.00000 -0.00033 -0.00016 1.90551 A39 1.77217 0.00000 0.00000 -0.05160 -0.05362 1.71855 A40 1.96891 0.00002 0.00000 -0.00133 -0.00392 1.96499 A41 1.92287 0.00000 0.00000 -0.00454 -0.00560 1.91728 A42 1.88622 -0.00001 0.00000 0.00800 0.00944 1.89565 A43 1.93656 -0.00001 0.00000 0.00101 0.00361 1.94017 A44 1.90570 0.00000 0.00000 0.00061 0.00087 1.90657 A45 1.83818 0.00000 0.00000 -0.00362 -0.00415 1.83403 A46 1.77371 0.00001 0.00000 0.05716 0.05513 1.82884 A47 1.84697 0.00012 0.00000 0.00767 0.00709 1.85406 A48 1.84712 0.00009 0.00000 0.00251 0.00201 1.84912 A49 1.87301 -0.00013 0.00000 -0.00429 -0.00435 1.86866 A50 1.91831 -0.00002 0.00000 -0.00503 -0.00502 1.91330 A51 1.91171 0.00008 0.00000 0.01080 0.01081 1.92251 A52 1.91802 0.00001 0.00000 -0.00105 -0.00103 1.91700 A53 1.91208 0.00005 0.00000 -0.00212 -0.00212 1.90996 A54 1.92983 0.00001 0.00000 0.00156 0.00156 1.93139 D1 -1.15203 0.00001 0.00000 0.01166 0.01255 -1.13948 D2 -2.98740 0.00001 0.00000 0.01292 0.01241 -2.97499 D3 0.58046 0.00001 0.00000 -0.01540 -0.01655 0.56390 D4 1.74040 0.00001 0.00000 0.00375 0.00483 1.74523 D5 -0.09496 0.00000 0.00000 0.00501 0.00469 -0.09027 D6 -2.81030 0.00000 0.00000 -0.02331 -0.02427 -2.83457 D7 0.00031 0.00000 0.00000 -0.02546 -0.02540 -0.02510 D8 2.89329 -0.00001 0.00000 -0.02109 -0.02093 2.87236 D9 -2.89306 0.00001 0.00000 -0.01707 -0.01719 -2.91025 D10 -0.00008 0.00000 0.00000 -0.01271 -0.01271 -0.01279 D11 -3.04025 0.00001 0.00000 0.05385 0.05269 -2.98756 D12 0.99612 0.00000 0.00000 0.05634 0.05606 1.05219 D13 -1.00174 0.00002 0.00000 0.05205 0.05177 -0.94997 D14 -0.92626 0.00001 0.00000 0.05212 0.05141 -0.87486 D15 3.11011 0.00000 0.00000 0.05461 0.05478 -3.11829 D16 1.11225 0.00002 0.00000 0.05032 0.05048 1.16273 D17 1.11927 0.00002 0.00000 0.04508 0.04422 1.16349 D18 -1.12754 0.00001 0.00000 0.04757 0.04759 -1.07995 D19 -3.12540 0.00003 0.00000 0.04328 0.04330 -3.08210 D20 -0.54939 -0.00002 0.00000 0.10006 0.10052 -0.44887 D21 -2.72412 -0.00002 0.00000 0.10318 0.10291 -2.62121 D22 1.55927 -0.00001 0.00000 0.10545 0.10560 1.66488 D23 1.21349 -0.00002 0.00000 0.08188 0.08178 1.29527 D24 -0.96123 -0.00002 0.00000 0.08501 0.08416 -0.87707 D25 -2.96103 -0.00001 0.00000 0.08727 0.08686 -2.87417 D26 3.00613 -0.00002 0.00000 0.07233 0.07219 3.07832 D27 0.83140 -0.00002 0.00000 0.07546 0.07458 0.90598 D28 -1.16839 0.00000 0.00000 0.07772 0.07727 -1.09112 D29 1.15313 -0.00002 0.00000 0.00513 0.00428 1.15741 D30 -1.73891 -0.00001 0.00000 0.00123 0.00025 -1.73866 D31 2.98744 -0.00001 0.00000 0.00720 0.00757 2.99501 D32 0.09540 0.00001 0.00000 0.00331 0.00355 0.09895 D33 -0.58147 -0.00001 0.00000 -0.01570 -0.01460 -0.59607 D34 2.80968 0.00000 0.00000 -0.01960 -0.01863 2.79105 D35 -0.99718 0.00001 0.00000 0.05978 0.05997 -0.93720 D36 3.03940 0.00000 0.00000 0.05435 0.05536 3.09476 D37 1.00103 -0.00002 0.00000 0.05515 0.05533 1.05636 D38 -3.11121 0.00001 0.00000 0.05535 0.05513 -3.05608 D39 0.92537 0.00000 0.00000 0.04991 0.05051 0.97588 D40 -1.11300 -0.00002 0.00000 0.05071 0.05048 -1.06252 D41 1.12641 0.00001 0.00000 0.05005 0.04989 1.17630 D42 -1.12020 0.00000 0.00000 0.04461 0.04527 -1.07493 D43 3.12462 -0.00002 0.00000 0.04541 0.04524 -3.11333 D44 2.72641 0.00000 0.00000 0.10389 0.10383 2.83024 D45 -1.55707 0.00000 0.00000 0.10569 0.10547 -1.45160 D46 0.55155 0.00000 0.00000 0.10061 0.09996 0.65151 D47 0.96169 0.00000 0.00000 0.08301 0.08335 1.04504 D48 2.96139 0.00000 0.00000 0.08480 0.08499 3.04639 D49 -1.21317 0.00001 0.00000 0.07973 0.07948 -1.13369 D50 -0.83009 -0.00001 0.00000 0.08161 0.08220 -0.74789 D51 1.16961 -0.00001 0.00000 0.08341 0.08385 1.25346 D52 -3.00495 0.00000 0.00000 0.07833 0.07833 -2.92662 D53 -0.64683 -0.00001 0.00000 -0.07169 -0.07064 -0.71747 D54 1.28070 0.00001 0.00000 -0.10454 -0.10509 1.17561 D55 -2.44497 -0.00001 0.00000 -0.07437 -0.07440 -2.51937 D56 0.00042 0.00000 0.00000 -0.06660 -0.06658 -0.06616 D57 1.77301 0.00001 0.00000 -0.03014 -0.03131 1.74170 D58 -1.91754 -0.00002 0.00000 -0.05747 -0.05788 -1.97542 D59 -1.77270 0.00000 0.00000 -0.02290 -0.02160 -1.79430 D60 -0.00010 0.00001 0.00000 0.01356 0.01367 0.01356 D61 2.59252 -0.00001 0.00000 -0.01377 -0.01290 2.57962 D62 1.91808 0.00000 0.00000 -0.05195 -0.05138 1.86670 D63 -2.59251 0.00001 0.00000 -0.01548 -0.01612 -2.60862 D64 0.00012 -0.00001 0.00000 -0.04282 -0.04269 -0.04256 D65 2.15913 0.00001 0.00000 0.02691 0.02645 2.18558 D66 -2.47244 0.00000 0.00000 0.00072 0.00112 -2.47132 D67 0.18646 -0.00001 0.00000 0.02860 0.02875 0.21521 D68 0.34069 0.00001 0.00000 0.14386 0.14539 0.48608 D69 0.64809 -0.00001 0.00000 -0.06433 -0.06517 0.58292 D70 -1.28027 -0.00002 0.00000 -0.09409 -0.09345 -1.37371 D71 2.44523 0.00002 0.00000 -0.06545 -0.06537 2.37986 D72 -2.16077 0.00001 0.00000 0.03281 0.03345 -2.12732 D73 -0.18662 0.00001 0.00000 0.03779 0.03777 -0.14885 D74 2.47241 -0.00001 0.00000 0.01376 0.01374 2.48615 D75 -0.34236 0.00000 0.00000 0.13635 0.13471 -0.20765 D76 -0.61875 -0.00001 0.00000 -0.08494 -0.08315 -0.70191 D77 -2.64836 -0.00001 0.00000 -0.07869 -0.07788 -2.72624 D78 1.57489 -0.00003 0.00000 -0.08082 -0.08122 1.49368 D79 -0.00125 0.00001 0.00000 -0.13168 -0.13156 -0.13281 D80 2.16597 0.00001 0.00000 -0.13788 -0.13910 2.02687 D81 -2.09876 0.00001 0.00000 -0.14134 -0.14155 -2.24031 D82 -2.16859 0.00001 0.00000 -0.13636 -0.13509 -2.30368 D83 -0.00137 0.00001 0.00000 -0.14256 -0.14262 -0.14399 D84 2.01708 0.00001 0.00000 -0.14602 -0.14507 1.87201 D85 2.09600 0.00000 0.00000 -0.14140 -0.14110 1.95489 D86 -2.01997 0.00001 0.00000 -0.14760 -0.14863 -2.16860 D87 -0.00152 0.00000 0.00000 -0.15106 -0.15109 -0.15260 D88 0.62039 0.00001 0.00000 -0.08408 -0.08597 0.53442 D89 -1.57280 -0.00001 0.00000 -0.07976 -0.07941 -1.65221 D90 2.65047 -0.00001 0.00000 -0.07890 -0.07989 2.57058 D91 0.30050 -0.00004 0.00000 -0.02091 -0.02084 0.27966 D92 -1.78472 0.00004 0.00000 -0.01429 -0.01427 -1.79899 D93 2.37492 -0.00001 0.00000 -0.01996 -0.01995 2.35496 D94 -0.30045 0.00004 0.00000 -0.00433 -0.00437 -0.30481 D95 1.78496 -0.00006 0.00000 -0.01351 -0.01351 1.77145 D96 -2.37462 -0.00001 0.00000 -0.01361 -0.01360 -2.38822 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.259770 0.001800 NO RMS Displacement 0.051252 0.001200 NO Predicted change in Energy=-1.524833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793363 0.672031 1.558780 2 6 0 -1.112043 1.371836 0.410107 3 6 0 -1.099255 -1.358954 0.317083 4 6 0 -0.770767 -0.740193 1.509296 5 1 0 -0.338401 1.189288 2.399699 6 1 0 -0.288573 -1.301579 2.305538 7 6 0 0.733131 0.738767 -0.825611 8 1 0 0.416917 1.465972 -1.559707 9 6 0 0.684969 -0.637427 -0.924198 10 1 0 0.329704 -1.216157 -1.765969 11 1 0 -0.954510 -2.433638 0.220329 12 1 0 -0.979224 2.452691 0.397229 13 6 0 -2.144433 -0.742852 -0.587583 14 1 0 -2.062513 -1.157535 -1.600768 15 1 0 -3.130747 -1.057346 -0.219390 16 6 0 -2.079637 0.814100 -0.611941 17 1 0 -1.819501 1.184780 -1.613313 18 1 0 -3.079259 1.221259 -0.407165 19 8 0 1.762034 -1.177847 -0.212522 20 8 0 1.802815 1.097547 -0.008127 21 6 0 2.582356 -0.082643 0.156590 22 1 0 3.466973 -0.042691 -0.503604 23 1 0 2.885920 -0.175148 1.203507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382293 0.000000 3 C 2.400058 2.732404 0.000000 4 C 1.413271 2.405275 1.382802 0.000000 5 H 1.087056 2.142504 3.377829 2.168560 0.000000 6 H 2.169700 3.379040 2.148127 1.087045 2.493145 7 C 2.831953 2.309208 3.010619 3.146558 3.428378 8 H 3.438034 2.495345 3.715013 3.961885 4.040291 9 C 3.172590 3.007783 2.290161 2.837538 3.928418 10 H 3.985034 3.675820 2.530104 3.487828 4.856472 11 H 3.385646 3.813458 1.088695 2.136107 4.272568 12 H 2.134126 1.089061 3.814376 3.387425 2.452901 13 C 2.904162 2.555997 1.513407 2.506764 3.989834 14 H 3.865332 3.368193 2.155595 3.393417 4.948118 15 H 3.408225 3.220615 2.122671 2.942524 4.438941 16 C 2.527195 1.513899 2.558593 2.937450 3.498950 17 H 3.373135 2.151677 3.273494 3.815239 4.277609 18 H 3.064622 2.135543 3.332034 3.584585 3.923240 19 O 3.617957 3.892154 2.915520 3.093749 4.103517 20 O 3.062091 2.957456 3.816041 3.507589 3.223483 21 C 3.732446 3.978487 3.899871 3.675000 3.896173 22 H 4.786932 4.878846 4.822501 4.743071 4.942450 23 H 3.792237 4.359627 4.250737 3.712701 3.699839 6 7 8 9 10 6 H 0.000000 7 C 3.874401 0.000000 8 H 4.805951 1.080608 0.000000 9 C 3.438033 1.380562 2.213597 0.000000 10 H 4.119070 2.206526 2.691461 1.081536 0.000000 11 H 2.464371 3.742496 4.500699 2.687789 2.660235 12 H 4.267691 2.713859 2.598542 3.750272 4.455689 13 C 3.482318 3.245340 3.519153 2.851305 2.781001 14 H 4.292649 3.465899 3.609992 2.876964 2.398632 15 H 3.809576 4.303845 4.555162 3.902919 3.793660 16 C 4.024387 2.821878 2.748814 3.138070 3.355391 17 H 4.887035 2.708382 2.254664 3.172962 3.225970 18 H 4.638038 3.865516 3.689374 4.229829 4.405494 19 O 3.249757 2.260073 3.257917 1.399501 2.113347 20 O 3.934812 1.393279 2.112782 2.258074 3.257804 21 C 3.787613 2.249237 3.167492 2.252990 3.171046 22 H 4.855945 2.861513 3.562900 2.875788 3.579531 23 H 3.544111 3.096298 4.052727 3.095967 4.054100 11 12 13 14 15 11 H 0.000000 12 H 4.889592 0.000000 13 C 2.219774 3.541053 0.000000 14 H 2.484453 4.266056 1.097823 0.000000 15 H 2.612190 4.162887 1.098767 1.749104 0.000000 16 C 3.536436 2.216825 1.558490 2.205768 2.182027 17 H 4.147698 2.521099 2.207593 2.354920 2.947799 18 H 4.273941 2.563907 2.182701 2.849056 2.286909 19 O 3.023902 4.589890 3.948465 4.068759 4.894270 20 O 4.486011 3.120972 4.393586 4.750016 5.387785 21 C 4.247430 4.378433 4.830342 5.081192 5.807836 22 H 5.078407 5.177557 5.655542 5.746465 6.681333 23 H 4.562490 4.742885 5.369799 5.772004 6.245254 16 17 18 19 20 16 C 0.000000 17 H 1.099008 0.000000 18 H 1.098616 1.744452 0.000000 19 O 4.345782 4.513492 5.406636 0.000000 20 O 3.939335 3.963004 4.899916 2.284919 0.000000 21 C 4.809258 4.910729 5.837111 1.417266 1.423960 22 H 5.613440 5.539399 6.667835 2.068846 2.077273 23 H 5.378775 5.650209 6.334633 2.067284 2.064201 21 22 23 21 C 0.000000 22 H 1.104536 0.000000 23 H 1.093957 1.808147 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 -0.848605 0.758685 1.443504 2 6 0 -1.140303 1.371840 0.239475 3 6 0 -1.067798 -1.357980 0.333566 4 6 0 -0.795091 -0.652762 1.491340 5 1 0 -0.434847 1.341862 2.262284 6 1 0 -0.330248 -1.147871 2.340136 7 6 0 0.760647 0.699489 -0.886037 8 1 0 0.455991 1.368012 -1.678487 9 6 0 0.744480 -0.680964 -0.892051 10 1 0 0.431634 -1.323218 -1.704060 11 1 0 -0.897516 -2.433123 0.315425 12 1 0 -1.029457 2.452133 0.157418 13 6 0 -2.092387 -0.828583 -0.646411 14 1 0 -1.965667 -1.308705 -1.625513 15 1 0 -3.084556 -1.140148 -0.291706 16 6 0 -2.058927 0.724253 -0.774750 17 1 0 -1.770785 1.032397 -1.789560 18 1 0 -3.073440 1.121168 -0.632701 19 8 0 1.806281 -1.147163 -0.108571 20 8 0 1.792712 1.137171 -0.058691 21 6 0 2.590057 -0.010937 0.212881 22 1 0 3.496749 0.004733 -0.417725 23 1 0 2.857756 -0.025555 1.273478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523573 0.9984871 0.9280522 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1071447507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013936 0.000968 -0.002824 Ang= 1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490346899 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0093 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 0.000096408 -0.001077849 0.000071087 2 6 -0.000096018 0.000293732 0.000350843 3 6 0.000179880 -0.000272020 0.000537173 4 6 0.000414975 0.001364474 -0.000266166 5 1 -0.000087850 -0.000026240 0.000086816 6 1 0.000076861 0.000098868 0.000009080 7 6 0.001365650 0.001881053 0.002373824 8 1 0.000389502 0.000143930 -0.000253249 9 6 0.003833367 -0.002050512 0.000878848 10 1 0.000183887 -0.000373602 0.000247722 11 1 0.000062649 -0.000050736 0.000074597 12 1 -0.000073047 0.000006834 0.000129423 13 6 -0.000169950 0.000693085 -0.000695610 14 1 -0.000149018 0.000573435 -0.000175983 15 1 -0.000179763 0.000150999 -0.000177183 16 6 -0.000585695 -0.000795718 -0.000078085 17 1 -0.000334672 -0.000211188 -0.000165042 18 1 -0.000029861 -0.000240093 0.000296030 19 8 -0.003078477 -0.001942034 -0.000195389 20 8 -0.000110137 -0.000244004 -0.000989264 21 6 -0.001617655 0.001997493 -0.002382294 22 1 0.000368418 0.000388218 0.000497415 23 1 -0.000459454 -0.000308125 -0.000174594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003833367 RMS 0.000973602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003026210 RMS 0.000473047 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03241 0.00055 0.00252 0.00306 0.00448 Eigenvalues --- 0.00661 0.00926 0.01388 0.01410 0.01547 Eigenvalues --- 0.01605 0.01943 0.02084 0.02110 0.02815 Eigenvalues --- 0.03042 0.03303 0.03584 0.03767 0.03887 Eigenvalues --- 0.04226 0.04395 0.04538 0.05563 0.05739 Eigenvalues --- 0.06007 0.06412 0.07050 0.07737 0.07953 Eigenvalues --- 0.09172 0.09366 0.10080 0.10897 0.11218 Eigenvalues --- 0.11706 0.11933 0.12808 0.14867 0.17387 Eigenvalues --- 0.22143 0.22747 0.23200 0.25212 0.25841 Eigenvalues --- 0.28030 0.28179 0.29067 0.30063 0.30391 Eigenvalues --- 0.30811 0.32735 0.33751 0.34966 0.35294 Eigenvalues --- 0.35947 0.36113 0.36233 0.36538 0.37795 Eigenvalues --- 0.41662 0.44029 0.46216 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.54404 0.51513 0.17112 -0.16150 -0.14986 D74 D3 D20 D6 D33 1 0.13929 -0.13623 0.12820 -0.12798 0.12651 RFO step: Lambda0=1.023354649D-07 Lambda=-3.83585861D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03057030 RMS(Int)= 0.00092391 Iteration 2 RMS(Cart)= 0.00099584 RMS(Int)= 0.00032206 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00032206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61215 0.00016 0.00000 0.00074 0.00088 2.61303 R2 2.67069 -0.00086 0.00000 -0.00396 -0.00371 2.66698 R3 2.05424 0.00002 0.00000 0.00007 0.00007 2.05431 R4 4.36377 0.00025 0.00000 -0.00830 -0.00833 4.35544 R5 2.05803 0.00000 0.00000 -0.00012 -0.00012 2.05790 R6 2.86085 0.00037 0.00000 0.00180 0.00163 2.86249 R7 2.61312 0.00027 0.00000 0.00008 0.00017 2.61329 R8 4.32778 -0.00034 0.00000 0.01298 0.01285 4.34062 R9 2.05734 0.00005 0.00000 0.00027 0.00027 2.05761 R10 2.85992 0.00071 0.00000 0.00279 0.00262 2.86255 R11 2.05422 -0.00001 0.00000 0.00006 0.00006 2.05428 R12 2.04205 0.00020 0.00000 0.00177 0.00148 2.04353 R13 2.60888 0.00199 0.00000 0.00626 0.00582 2.61470 R14 2.63292 -0.00241 0.00000 -0.00228 -0.00232 2.63060 R15 4.26070 0.00047 0.00000 0.10398 0.10407 4.36477 R16 2.04381 -0.00002 0.00000 0.00013 0.00001 2.04382 R17 2.64467 -0.00303 0.00000 -0.01162 -0.01167 2.63300 R18 4.53276 0.00038 0.00000 -0.05324 -0.05307 4.47968 R19 2.07459 0.00000 0.00000 0.00015 0.00028 2.07486 R20 2.07637 0.00006 0.00000 0.00008 0.00008 2.07644 R21 2.94512 -0.00102 0.00000 -0.00242 -0.00234 2.94278 R22 2.07682 0.00016 0.00000 -0.00103 -0.00083 2.07599 R23 2.07608 -0.00001 0.00000 0.00009 0.00009 2.07617 R24 2.67825 0.00095 0.00000 0.00671 0.00679 2.68503 R25 2.69090 -0.00130 0.00000 -0.00686 -0.00674 2.68416 R26 2.08727 0.00001 0.00000 -0.00008 -0.00008 2.08719 R27 2.06728 -0.00027 0.00000 -0.00075 -0.00075 2.06653 A1 2.07200 -0.00001 0.00000 -0.00166 -0.00189 2.07011 A2 2.09258 0.00006 0.00000 0.00246 0.00257 2.09515 A3 2.08964 -0.00002 0.00000 0.00041 0.00054 2.09018 A4 1.69278 -0.00005 0.00000 0.00156 0.00189 1.69466 A5 2.07620 0.00005 0.00000 0.00046 0.00044 2.07664 A6 2.11981 -0.00004 0.00000 -0.00829 -0.00839 2.11142 A7 1.73991 0.00001 0.00000 -0.00046 -0.00019 1.73972 A8 1.61925 0.00003 0.00000 0.01672 0.01600 1.63525 A9 2.02150 -0.00001 0.00000 0.00093 0.00093 2.02243 A10 1.71252 0.00003 0.00000 -0.01014 -0.00983 1.70269 A11 2.07916 0.00015 0.00000 -0.00161 -0.00159 2.07757 A12 2.09125 -0.00011 0.00000 0.00855 0.00842 2.09967 A13 1.73073 -0.00026 0.00000 0.00176 0.00193 1.73266 A14 1.65669 0.00011 0.00000 -0.00393 -0.00455 1.65214 A15 2.02701 0.00002 0.00000 -0.00140 -0.00131 2.02569 A16 2.06409 0.00021 0.00000 0.00406 0.00378 2.06787 A17 2.09151 -0.00015 0.00000 -0.00139 -0.00124 2.09027 A18 2.10112 -0.00002 0.00000 -0.00309 -0.00296 2.09816 A19 1.51598 0.00016 0.00000 0.02052 0.02059 1.53657 A20 1.85836 -0.00017 0.00000 0.00791 0.00754 1.86591 A21 1.80174 0.00004 0.00000 -0.00838 -0.00802 1.79372 A22 2.22952 -0.00010 0.00000 -0.00553 -0.00609 2.22343 A23 2.03752 -0.00015 0.00000 -0.00461 -0.00429 2.03323 A24 1.90220 0.00022 0.00000 -0.00129 -0.00131 1.90089 A25 1.79516 -0.00011 0.00000 0.01215 0.01049 1.80564 A26 1.87814 -0.00034 0.00000 -0.00728 -0.00759 1.87055 A27 1.56815 0.00013 0.00000 -0.01447 -0.01446 1.55369 A28 1.77451 -0.00033 0.00000 0.00304 0.00332 1.77783 A29 2.21485 -0.00009 0.00000 0.00472 0.00432 2.21917 A30 1.89839 0.00068 0.00000 0.00399 0.00395 1.90235 A31 2.02858 -0.00034 0.00000 0.00249 0.00276 2.03134 A32 1.83477 -0.00007 0.00000 -0.00884 -0.01013 1.82464 A33 1.92450 -0.00002 0.00000 0.00135 0.00103 1.92554 A34 1.87874 0.00022 0.00000 0.00362 0.00406 1.88281 A35 1.96852 -0.00002 0.00000 0.00159 0.00074 1.96926 A36 1.84225 0.00004 0.00000 -0.00228 -0.00240 1.83985 A37 1.93888 0.00012 0.00000 -0.00343 -0.00263 1.93625 A38 1.90551 -0.00034 0.00000 -0.00090 -0.00083 1.90468 A39 1.71855 0.00007 0.00000 0.03021 0.02942 1.74797 A40 1.96499 0.00018 0.00000 0.00454 0.00359 1.96859 A41 1.91728 -0.00005 0.00000 0.00408 0.00373 1.92100 A42 1.89565 0.00000 0.00000 -0.00696 -0.00643 1.88922 A43 1.94017 -0.00007 0.00000 -0.00458 -0.00367 1.93650 A44 1.90657 -0.00023 0.00000 -0.00081 -0.00069 1.90588 A45 1.83403 0.00017 0.00000 0.00349 0.00330 1.83733 A46 1.82884 0.00010 0.00000 -0.03172 -0.03245 1.79638 A47 1.85406 -0.00169 0.00000 -0.00667 -0.00690 1.84716 A48 1.84912 -0.00106 0.00000 -0.00076 -0.00097 1.84815 A49 1.86866 0.00172 0.00000 0.00419 0.00415 1.87281 A50 1.91330 0.00041 0.00000 0.00487 0.00486 1.91816 A51 1.92251 -0.00111 0.00000 -0.01034 -0.01033 1.91219 A52 1.91700 -0.00026 0.00000 0.00081 0.00081 1.91781 A53 1.90996 -0.00063 0.00000 0.00197 0.00198 1.91194 A54 1.93139 -0.00007 0.00000 -0.00133 -0.00133 1.93006 D1 -1.13948 -0.00013 0.00000 -0.00770 -0.00737 -1.14685 D2 -2.97499 -0.00013 0.00000 -0.00823 -0.00842 -2.98340 D3 0.56390 -0.00013 0.00000 0.01148 0.01105 0.57495 D4 1.74523 0.00001 0.00000 -0.00235 -0.00195 1.74328 D5 -0.09027 0.00001 0.00000 -0.00288 -0.00299 -0.09327 D6 -2.83457 0.00000 0.00000 0.01683 0.01647 -2.81810 D7 -0.02510 -0.00005 0.00000 0.01363 0.01363 -0.01146 D8 2.87236 0.00017 0.00000 0.01130 0.01135 2.88372 D9 -2.91025 -0.00020 0.00000 0.00797 0.00792 -2.90233 D10 -0.01279 0.00002 0.00000 0.00565 0.00564 -0.00715 D11 -2.98756 -0.00010 0.00000 -0.03074 -0.03111 -3.01867 D12 1.05219 -0.00002 0.00000 -0.03307 -0.03320 1.01899 D13 -0.94997 -0.00021 0.00000 -0.03112 -0.03120 -0.98117 D14 -0.87486 -0.00006 0.00000 -0.02995 -0.03018 -0.90504 D15 -3.11829 0.00002 0.00000 -0.03228 -0.03227 3.13262 D16 1.16273 -0.00017 0.00000 -0.03033 -0.03027 1.13247 D17 1.16349 -0.00006 0.00000 -0.02545 -0.02573 1.13776 D18 -1.07995 0.00002 0.00000 -0.02778 -0.02782 -1.10777 D19 -3.08210 -0.00018 0.00000 -0.02583 -0.02582 -3.10792 D20 -0.44887 0.00013 0.00000 -0.06001 -0.05984 -0.50871 D21 -2.62121 0.00012 0.00000 -0.06040 -0.06048 -2.68169 D22 1.66488 -0.00005 0.00000 -0.06291 -0.06284 1.60203 D23 1.29527 0.00008 0.00000 -0.04894 -0.04900 1.24627 D24 -0.87707 0.00008 0.00000 -0.04933 -0.04964 -0.92671 D25 -2.87417 -0.00010 0.00000 -0.05183 -0.05200 -2.92617 D26 3.07832 0.00011 0.00000 -0.04086 -0.04093 3.03739 D27 0.90598 0.00010 0.00000 -0.04125 -0.04157 0.86441 D28 -1.09112 -0.00007 0.00000 -0.04375 -0.04393 -1.13505 D29 1.15741 0.00043 0.00000 0.00027 -0.00002 1.15739 D30 -1.73866 0.00023 0.00000 0.00236 0.00202 -1.73664 D31 2.99501 0.00018 0.00000 -0.00438 -0.00424 2.99078 D32 0.09895 -0.00002 0.00000 -0.00230 -0.00220 0.09675 D33 -0.59607 0.00030 0.00000 0.00894 0.00933 -0.58674 D34 2.79105 0.00010 0.00000 0.01103 0.01136 2.80241 D35 -0.93720 0.00000 0.00000 -0.03650 -0.03637 -0.97358 D36 3.09476 0.00013 0.00000 -0.03387 -0.03349 3.06127 D37 1.05636 0.00049 0.00000 -0.03341 -0.03334 1.02302 D38 -3.05608 -0.00009 0.00000 -0.03248 -0.03252 -3.08861 D39 0.97588 0.00004 0.00000 -0.02985 -0.02964 0.94624 D40 -1.06252 0.00039 0.00000 -0.02939 -0.02949 -1.09200 D41 1.17630 -0.00008 0.00000 -0.03047 -0.03049 1.14581 D42 -1.07493 0.00005 0.00000 -0.02784 -0.02760 -1.10253 D43 -3.11333 0.00040 0.00000 -0.02737 -0.02745 -3.14077 D44 2.83024 -0.00019 0.00000 -0.06144 -0.06146 2.76878 D45 -1.45160 -0.00004 0.00000 -0.06144 -0.06151 -1.51311 D46 0.65151 -0.00033 0.00000 -0.05915 -0.05934 0.59217 D47 1.04504 -0.00027 0.00000 -0.04899 -0.04890 0.99614 D48 3.04639 -0.00011 0.00000 -0.04899 -0.04895 2.99744 D49 -1.13369 -0.00041 0.00000 -0.04670 -0.04678 -1.18047 D50 -0.74789 -0.00004 0.00000 -0.04865 -0.04845 -0.79634 D51 1.25346 0.00012 0.00000 -0.04865 -0.04850 1.20496 D52 -2.92662 -0.00018 0.00000 -0.04636 -0.04633 -2.97294 D53 -0.71747 0.00007 0.00000 0.04224 0.04262 -0.67485 D54 1.17561 -0.00004 0.00000 0.06763 0.06739 1.24300 D55 -2.51937 -0.00005 0.00000 0.04156 0.04154 -2.47783 D56 -0.06616 0.00007 0.00000 0.03998 0.03998 -0.02618 D57 1.74170 -0.00009 0.00000 0.01666 0.01623 1.75793 D58 -1.97542 0.00030 0.00000 0.03809 0.03796 -1.93746 D59 -1.79430 0.00003 0.00000 0.00838 0.00886 -1.78544 D60 0.01356 -0.00012 0.00000 -0.01493 -0.01489 -0.00133 D61 2.57962 0.00027 0.00000 0.00650 0.00685 2.58647 D62 1.86670 0.00012 0.00000 0.03359 0.03379 1.90049 D63 -2.60862 -0.00003 0.00000 0.01027 0.01004 -2.59858 D64 -0.04256 0.00036 0.00000 0.03170 0.03177 -0.01079 D65 2.18558 -0.00019 0.00000 -0.01725 -0.01740 2.16818 D66 -2.47132 -0.00002 0.00000 0.00081 0.00098 -2.47034 D67 0.21521 -0.00010 0.00000 -0.02172 -0.02162 0.19359 D68 0.48608 -0.00013 0.00000 -0.08850 -0.08789 0.39819 D69 0.58292 0.00012 0.00000 0.03938 0.03909 0.62200 D70 -1.37371 0.00048 0.00000 0.05903 0.05927 -1.31445 D71 2.37986 -0.00022 0.00000 0.03576 0.03579 2.41565 D72 -2.12732 -0.00010 0.00000 -0.02233 -0.02209 -2.14941 D73 -0.14885 -0.00038 0.00000 -0.02760 -0.02759 -0.17644 D74 2.48615 0.00001 0.00000 -0.00799 -0.00796 2.47819 D75 -0.20765 -0.00014 0.00000 -0.08093 -0.08147 -0.28912 D76 -0.70191 0.00035 0.00000 0.04987 0.05041 -0.65150 D77 -2.72624 0.00009 0.00000 0.04621 0.04644 -2.67980 D78 1.49368 0.00040 0.00000 0.05042 0.05020 1.54388 D79 -0.13281 0.00006 0.00000 0.07763 0.07767 -0.05515 D80 2.02687 0.00008 0.00000 0.08288 0.08245 2.10932 D81 -2.24031 0.00011 0.00000 0.08403 0.08394 -2.15637 D82 -2.30368 0.00001 0.00000 0.07730 0.07778 -2.22589 D83 -0.14399 0.00002 0.00000 0.08255 0.08256 -0.06143 D84 1.87201 0.00005 0.00000 0.08370 0.08406 1.95607 D85 1.95489 0.00009 0.00000 0.08258 0.08269 2.03759 D86 -2.16860 0.00011 0.00000 0.08784 0.08747 -2.08113 D87 -0.15260 0.00014 0.00000 0.08898 0.08897 -0.06364 D88 0.53442 -0.00004 0.00000 0.05173 0.05103 0.58546 D89 -1.65221 -0.00019 0.00000 0.04618 0.04631 -1.60590 D90 2.57058 0.00002 0.00000 0.04745 0.04710 2.61768 D91 0.27966 0.00062 0.00000 0.01490 0.01493 0.29459 D92 -1.79899 -0.00029 0.00000 0.00883 0.00883 -1.79016 D93 2.35496 0.00026 0.00000 0.01401 0.01402 2.36898 D94 -0.30481 -0.00045 0.00000 0.00353 0.00353 -0.30128 D95 1.77145 0.00089 0.00000 0.01224 0.01225 1.78370 D96 -2.38822 0.00023 0.00000 0.01238 0.01239 -2.37583 Item Value Threshold Converged? Maximum Force 0.003026 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.158753 0.001800 NO RMS Displacement 0.030487 0.001200 NO Predicted change in Energy=-2.299113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775760 0.667974 1.555404 2 6 0 -1.094817 1.371344 0.408455 3 6 0 -1.114600 -1.359859 0.315001 4 6 0 -0.778829 -0.742464 1.505999 5 1 0 -0.307378 1.177493 2.393725 6 1 0 -0.306976 -1.311395 2.303126 7 6 0 0.729444 0.721096 -0.841089 8 1 0 0.413128 1.423403 -1.600112 9 6 0 0.698580 -0.660508 -0.909460 10 1 0 0.350870 -1.265962 -1.735449 11 1 0 -0.983755 -2.436867 0.222789 12 1 0 -0.951109 2.450723 0.394258 13 6 0 -2.137095 -0.732046 -0.609639 14 1 0 -2.012512 -1.113931 -1.631489 15 1 0 -3.132763 -1.070224 -0.290803 16 6 0 -2.095756 0.824511 -0.588341 17 1 0 -1.888111 1.225728 -1.589719 18 1 0 -3.090289 1.208750 -0.323156 19 8 0 1.760345 -1.175109 -0.168383 20 8 0 1.802630 1.109560 -0.044107 21 6 0 2.579956 -0.061712 0.159380 22 1 0 3.467777 -0.042117 -0.497355 23 1 0 2.879612 -0.124130 1.209230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382758 0.000000 3 C 2.401149 2.732873 0.000000 4 C 1.411306 2.402631 1.382894 0.000000 5 H 1.087094 2.144513 3.377996 2.167155 0.000000 6 H 2.167199 3.377509 2.146449 1.087078 2.490537 7 C 2.830484 2.304802 3.011215 3.150511 3.427436 8 H 3.455634 2.512160 3.707851 3.969845 4.065751 9 C 3.164506 3.013569 2.296958 2.832649 3.911679 10 H 3.979838 3.693469 2.522055 3.472356 4.842916 11 H 3.385139 3.814352 1.088839 2.135328 4.270135 12 H 2.134761 1.088996 3.814911 3.385572 2.456293 13 C 2.915595 2.558732 1.514795 2.514143 4.001799 14 H 3.855000 3.343670 2.157672 3.391724 4.935631 15 H 3.461976 3.256293 2.126939 2.979418 4.499081 16 C 2.522407 1.514764 2.559329 2.928475 3.495084 17 H 3.382338 2.154813 3.303262 3.832461 4.285892 18 H 3.029599 2.131573 3.302778 3.534953 3.889346 19 O 3.577740 3.868994 2.921147 3.072156 4.046555 20 O 3.066191 2.944239 3.838908 3.535075 3.224868 21 C 3.707041 3.952169 3.919074 3.682152 3.855466 22 H 4.767143 4.861648 4.836790 4.747375 4.908929 23 H 3.756196 4.321315 4.275558 3.722177 3.640625 6 7 8 9 10 6 H 0.000000 7 C 3.884749 0.000000 8 H 4.820056 1.081391 0.000000 9 C 3.428630 1.383639 2.213858 0.000000 10 H 4.092054 2.211696 2.693488 1.081542 0.000000 11 H 2.460187 3.746949 4.491763 2.695866 2.643282 12 H 4.267578 2.709603 2.625650 3.755118 4.477114 13 C 3.488435 3.222148 3.482906 2.852378 2.782532 14 H 4.292906 3.392696 3.510381 2.841995 2.370547 15 H 3.843397 4.292819 4.528334 3.902537 3.776376 16 C 4.015272 2.838369 2.770713 3.180678 3.416418 17 H 4.908281 2.768880 2.309737 3.272860 3.353027 18 H 4.582065 3.885412 3.735053 4.265373 4.467700 19 O 3.225018 2.260727 3.258391 1.393325 2.109638 20 O 3.977558 1.392053 2.109589 2.258518 3.257506 21 C 3.806800 2.244576 3.161728 2.245117 3.163766 22 H 4.868523 2.863409 3.562963 2.867174 3.570123 23 H 3.572191 3.088921 4.046085 3.087628 4.045917 11 12 13 14 15 11 H 0.000000 12 H 4.890706 0.000000 13 C 2.220257 3.541806 0.000000 14 H 2.499369 4.235208 1.097969 0.000000 15 H 2.598023 4.198333 1.098807 1.747659 0.000000 16 C 3.539924 2.218172 1.557251 2.202872 2.180352 17 H 4.185409 2.512917 2.203504 2.343336 2.916803 18 H 4.245711 2.575514 2.181133 2.875446 2.279600 19 O 3.045511 4.562368 3.947284 4.047082 4.895763 20 O 4.518000 3.094182 4.385518 4.692441 5.400966 21 C 4.283155 4.340036 4.826106 5.040351 5.818498 22 H 5.105837 5.151289 5.648291 5.698123 6.683322 23 H 4.609493 4.687053 5.370772 5.743019 6.268480 16 17 18 19 20 16 C 0.000000 17 H 1.098567 0.000000 18 H 1.098662 1.746339 0.000000 19 O 4.363985 4.592978 5.406976 0.000000 20 O 3.946500 4.002997 4.901874 2.288437 0.000000 21 C 4.817340 4.967944 5.830831 1.420859 1.420394 22 H 5.631361 5.611259 6.678566 2.075383 2.074730 23 H 5.374520 5.690994 6.305909 2.062796 2.062215 21 22 23 21 C 0.000000 22 H 1.104496 0.000000 23 H 1.093560 1.806957 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 -0.826000 0.726527 1.457770 2 6 0 -1.118592 1.369047 0.268831 3 6 0 -1.087164 -1.363409 0.304741 4 6 0 -0.802589 -0.684475 1.475407 5 1 0 -0.395139 1.283713 2.285826 6 1 0 -0.347900 -1.206220 2.313727 7 6 0 0.757855 0.695950 -0.887887 8 1 0 0.454961 1.355667 -1.689408 9 6 0 0.753622 -0.687679 -0.891467 10 1 0 0.444619 -1.337785 -1.698693 11 1 0 -0.934362 -2.440853 0.268180 12 1 0 -0.993499 2.449126 0.208051 13 6 0 -2.088841 -0.799397 -0.681736 14 1 0 -1.923231 -1.226363 -1.679638 15 1 0 -3.088574 -1.141257 -0.380005 16 6 0 -2.075634 0.756950 -0.733125 17 1 0 -1.841489 1.114632 -1.745098 18 1 0 -3.085136 1.134082 -0.519266 19 8 0 1.798728 -1.146488 -0.092341 20 8 0 1.796604 1.141886 -0.075512 21 6 0 2.587125 -0.003432 0.208815 22 1 0 3.496068 0.002329 -0.418641 23 1 0 2.852323 -0.010753 1.269706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533849 0.9990183 0.9274605 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1493463649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008295 -0.000811 0.001703 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490562799 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0093 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 -0.000035552 0.000104317 0.000034106 2 6 0.000005296 -0.000045493 -0.000045579 3 6 -0.000038843 0.000069823 -0.000045253 4 6 0.000072449 -0.000085941 -0.000000544 5 1 -0.000000182 -0.000002527 -0.000000795 6 1 -0.000007724 -0.000003670 0.000005334 7 6 0.000038245 -0.000189766 -0.000090067 8 1 0.000056164 -0.000125549 -0.000030680 9 6 -0.000173369 0.000090506 -0.000094289 10 1 0.000026141 0.000018109 0.000051953 11 1 -0.000033521 -0.000005156 -0.000001657 12 1 0.000008005 -0.000007426 0.000011205 13 6 -0.000036390 -0.000080107 0.000126571 14 1 0.000108631 0.000006857 -0.000036723 15 1 0.000003090 -0.000072102 -0.000084518 16 6 0.000029124 0.000083136 0.000025600 17 1 -0.000094500 0.000124183 0.000006203 18 1 0.000012036 -0.000014588 0.000038735 19 8 0.000179143 0.000263279 0.000054521 20 8 -0.000095154 0.000193884 0.000067894 21 6 -0.000049410 -0.000305242 -0.000006912 22 1 -0.000008322 -0.000054029 -0.000003038 23 1 0.000034642 0.000037502 0.000017933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305242 RMS 0.000084917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227886 RMS 0.000034567 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03246 0.00050 0.00106 0.00266 0.00308 Eigenvalues --- 0.00653 0.00925 0.01387 0.01409 0.01548 Eigenvalues --- 0.01606 0.01941 0.02085 0.02112 0.02815 Eigenvalues --- 0.03045 0.03306 0.03587 0.03770 0.03889 Eigenvalues --- 0.04229 0.04397 0.04541 0.05567 0.05744 Eigenvalues --- 0.06011 0.06412 0.07055 0.07746 0.07950 Eigenvalues --- 0.09184 0.09372 0.10036 0.10899 0.11239 Eigenvalues --- 0.11709 0.11935 0.12831 0.14894 0.17405 Eigenvalues --- 0.22147 0.22779 0.23195 0.25241 0.25813 Eigenvalues --- 0.28077 0.28227 0.29054 0.30066 0.30397 Eigenvalues --- 0.30808 0.32720 0.33746 0.34966 0.35294 Eigenvalues --- 0.35947 0.36113 0.36229 0.36596 0.37802 Eigenvalues --- 0.41651 0.44036 0.46220 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.54425 0.51515 0.17063 -0.16290 -0.14756 D74 D3 D20 D33 D6 1 0.13720 -0.13551 0.12764 0.12722 -0.12713 RFO step: Lambda0=1.423265635D-08 Lambda=-4.94682375D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02010423 RMS(Int)= 0.00039191 Iteration 2 RMS(Cart)= 0.00042622 RMS(Int)= 0.00013578 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00001 0.00000 -0.00057 -0.00053 2.61250 R2 2.66698 0.00006 0.00000 0.00046 0.00053 2.66752 R3 2.05431 0.00000 0.00000 -0.00003 -0.00003 2.05428 R4 4.35544 0.00003 0.00000 0.00639 0.00637 4.36181 R5 2.05790 -0.00001 0.00000 -0.00017 -0.00017 2.05774 R6 2.86249 -0.00003 0.00000 -0.00051 -0.00059 2.86189 R7 2.61329 0.00001 0.00000 0.00027 0.00030 2.61359 R8 4.34062 -0.00001 0.00000 -0.00743 -0.00743 4.33319 R9 2.05761 0.00000 0.00000 0.00022 0.00022 2.05782 R10 2.86255 -0.00005 0.00000 -0.00037 -0.00042 2.86212 R11 2.05428 0.00000 0.00000 -0.00008 -0.00008 2.05420 R12 2.04353 -0.00005 0.00000 -0.00017 -0.00026 2.04327 R13 2.61470 -0.00015 0.00000 -0.00077 -0.00097 2.61373 R14 2.63060 0.00006 0.00000 0.00071 0.00071 2.63131 R15 4.36477 0.00004 0.00000 0.05866 0.05874 4.42351 R16 2.04382 -0.00006 0.00000 -0.00009 -0.00019 2.04362 R17 2.63300 0.00006 0.00000 0.00132 0.00131 2.63431 R18 4.47968 -0.00004 0.00000 -0.05579 -0.05578 4.42391 R19 2.07486 0.00003 0.00000 0.00088 0.00093 2.07579 R20 2.07644 0.00000 0.00000 -0.00028 -0.00028 2.07616 R21 2.94278 0.00010 0.00000 0.00120 0.00130 2.94408 R22 2.07599 0.00003 0.00000 -0.00040 -0.00032 2.07567 R23 2.07617 -0.00001 0.00000 0.00018 0.00018 2.07635 R24 2.68503 -0.00023 0.00000 -0.00370 -0.00368 2.68135 R25 2.68416 0.00014 0.00000 0.00216 0.00218 2.68634 R26 2.08719 0.00000 0.00000 0.00029 0.00029 2.08748 R27 2.06653 0.00002 0.00000 -0.00012 -0.00012 2.06641 A1 2.07011 -0.00002 0.00000 -0.00046 -0.00056 2.06954 A2 2.09515 0.00001 0.00000 0.00131 0.00136 2.09650 A3 2.09018 0.00001 0.00000 -0.00015 -0.00009 2.09008 A4 1.69466 -0.00001 0.00000 0.00054 0.00068 1.69535 A5 2.07664 -0.00001 0.00000 0.00040 0.00040 2.07704 A6 2.11142 0.00002 0.00000 -0.00410 -0.00414 2.10728 A7 1.73972 0.00001 0.00000 -0.00221 -0.00212 1.73760 A8 1.63525 0.00000 0.00000 0.00711 0.00681 1.64206 A9 2.02243 -0.00001 0.00000 0.00147 0.00152 2.02395 A10 1.70269 -0.00001 0.00000 -0.00199 -0.00184 1.70085 A11 2.07757 -0.00001 0.00000 -0.00104 -0.00104 2.07653 A12 2.09967 0.00003 0.00000 0.00592 0.00588 2.10555 A13 1.73266 0.00001 0.00000 0.00233 0.00242 1.73507 A14 1.65214 0.00001 0.00000 -0.00526 -0.00555 1.64659 A15 2.02569 -0.00002 0.00000 -0.00274 -0.00269 2.02301 A16 2.06787 -0.00001 0.00000 0.00021 0.00011 2.06797 A17 2.09027 0.00000 0.00000 0.00023 0.00028 2.09055 A18 2.09816 0.00001 0.00000 -0.00108 -0.00103 2.09713 A19 1.53657 0.00002 0.00000 0.00708 0.00709 1.54366 A20 1.86591 0.00001 0.00000 -0.00128 -0.00140 1.86451 A21 1.79372 -0.00004 0.00000 -0.01095 -0.01087 1.78285 A22 2.22343 -0.00002 0.00000 -0.00103 -0.00122 2.22221 A23 2.03323 -0.00001 0.00000 0.00120 0.00137 2.03460 A24 1.90089 0.00003 0.00000 0.00180 0.00183 1.90272 A25 1.80564 0.00002 0.00000 0.01141 0.01078 1.81642 A26 1.87055 0.00003 0.00000 0.00195 0.00181 1.87236 A27 1.55369 -0.00001 0.00000 -0.00278 -0.00274 1.55095 A28 1.77783 0.00000 0.00000 0.00645 0.00656 1.78439 A29 2.21917 0.00001 0.00000 -0.00030 -0.00047 2.21870 A30 1.90235 -0.00003 0.00000 -0.00280 -0.00275 1.89959 A31 2.03134 0.00001 0.00000 0.00058 0.00070 2.03204 A32 1.82464 0.00002 0.00000 -0.01185 -0.01238 1.81226 A33 1.92554 0.00000 0.00000 -0.00334 -0.00349 1.92205 A34 1.88281 0.00000 0.00000 0.00285 0.00307 1.88588 A35 1.96926 -0.00002 0.00000 0.00016 -0.00023 1.96903 A36 1.83985 -0.00001 0.00000 -0.00138 -0.00146 1.83839 A37 1.93625 0.00000 0.00000 -0.00010 0.00030 1.93655 A38 1.90468 0.00004 0.00000 0.00189 0.00189 1.90657 A39 1.74797 -0.00001 0.00000 0.02464 0.02441 1.77238 A40 1.96859 -0.00001 0.00000 0.00077 0.00040 1.96899 A41 1.92100 0.00000 0.00000 0.00165 0.00146 1.92246 A42 1.88922 -0.00001 0.00000 -0.00307 -0.00284 1.88638 A43 1.93650 0.00000 0.00000 0.00031 0.00073 1.93723 A44 1.90588 0.00002 0.00000 -0.00023 -0.00024 1.90564 A45 1.83733 0.00000 0.00000 0.00042 0.00036 1.83769 A46 1.79638 -0.00002 0.00000 -0.02146 -0.02179 1.77459 A47 1.84716 0.00009 0.00000 0.00004 -0.00007 1.84709 A48 1.84815 -0.00005 0.00000 -0.00354 -0.00361 1.84454 A49 1.87281 -0.00003 0.00000 -0.00088 -0.00092 1.87189 A50 1.91816 -0.00005 0.00000 -0.00046 -0.00045 1.91771 A51 1.91219 0.00006 0.00000 0.00209 0.00211 1.91429 A52 1.91781 0.00005 0.00000 0.00036 0.00038 1.91819 A53 1.91194 -0.00001 0.00000 -0.00124 -0.00124 1.91070 A54 1.93006 -0.00001 0.00000 0.00010 0.00010 1.93016 D1 -1.14685 0.00001 0.00000 -0.00470 -0.00457 -1.15142 D2 -2.98340 0.00001 0.00000 -0.00254 -0.00260 -2.98600 D3 0.57495 0.00002 0.00000 0.00318 0.00302 0.57797 D4 1.74328 0.00000 0.00000 -0.00161 -0.00146 1.74182 D5 -0.09327 -0.00001 0.00000 0.00055 0.00050 -0.09276 D6 -2.81810 0.00001 0.00000 0.00627 0.00613 -2.81197 D7 -0.01146 -0.00001 0.00000 0.01360 0.01361 0.00214 D8 2.88372 -0.00001 0.00000 0.01056 0.01058 2.89430 D9 -2.90233 0.00000 0.00000 0.01031 0.01030 -2.89203 D10 -0.00715 0.00000 0.00000 0.00727 0.00727 0.00012 D11 -3.01867 0.00000 0.00000 -0.01937 -0.01956 -3.03823 D12 1.01899 0.00001 0.00000 -0.02058 -0.02056 0.99843 D13 -0.98117 -0.00001 0.00000 -0.01730 -0.01734 -0.99851 D14 -0.90504 -0.00001 0.00000 -0.01936 -0.01948 -0.92451 D15 3.13262 0.00000 0.00000 -0.02057 -0.02048 3.11215 D16 1.13247 -0.00002 0.00000 -0.01728 -0.01726 1.11521 D17 1.13776 -0.00002 0.00000 -0.01660 -0.01673 1.12103 D18 -1.10777 -0.00001 0.00000 -0.01781 -0.01773 -1.12550 D19 -3.10792 -0.00003 0.00000 -0.01453 -0.01451 -3.12244 D20 -0.50871 -0.00003 0.00000 -0.03705 -0.03695 -0.54567 D21 -2.68169 -0.00002 0.00000 -0.03928 -0.03932 -2.72101 D22 1.60203 -0.00001 0.00000 -0.03896 -0.03895 1.56308 D23 1.24627 -0.00003 0.00000 -0.03272 -0.03268 1.21359 D24 -0.92671 -0.00002 0.00000 -0.03494 -0.03504 -0.96175 D25 -2.92617 -0.00001 0.00000 -0.03463 -0.03468 -2.96085 D26 3.03739 -0.00001 0.00000 -0.03131 -0.03129 3.00610 D27 0.86441 -0.00001 0.00000 -0.03353 -0.03366 0.83075 D28 -1.13505 0.00000 0.00000 -0.03322 -0.03329 -1.16834 D29 1.15739 0.00000 0.00000 -0.00348 -0.00361 1.15378 D30 -1.73664 0.00000 0.00000 -0.00061 -0.00076 -1.73741 D31 2.99078 -0.00001 0.00000 -0.00224 -0.00218 2.98860 D32 0.09675 -0.00001 0.00000 0.00062 0.00066 0.09741 D33 -0.58674 -0.00001 0.00000 0.00256 0.00273 -0.58402 D34 2.80241 -0.00001 0.00000 0.00542 0.00557 2.80798 D35 -0.97358 -0.00002 0.00000 -0.02168 -0.02171 -0.99529 D36 3.06127 -0.00004 0.00000 -0.02074 -0.02056 3.04070 D37 1.02302 -0.00005 0.00000 -0.02126 -0.02122 1.00180 D38 -3.08861 0.00000 0.00000 -0.02065 -0.02074 -3.10934 D39 0.94624 -0.00002 0.00000 -0.01970 -0.01959 0.92665 D40 -1.09200 -0.00003 0.00000 -0.02023 -0.02025 -1.11225 D41 1.14581 0.00001 0.00000 -0.01705 -0.01714 1.12868 D42 -1.10253 -0.00001 0.00000 -0.01611 -0.01599 -1.11852 D43 -3.14077 -0.00002 0.00000 -0.01663 -0.01665 3.12576 D44 2.76878 -0.00002 0.00000 -0.03927 -0.03924 2.72954 D45 -1.51311 -0.00004 0.00000 -0.04108 -0.04111 -1.55422 D46 0.59217 0.00000 0.00000 -0.03669 -0.03679 0.55538 D47 0.99614 -0.00001 0.00000 -0.03491 -0.03482 0.96132 D48 2.99744 -0.00003 0.00000 -0.03672 -0.03669 2.96075 D49 -1.18047 0.00001 0.00000 -0.03233 -0.03237 -1.21284 D50 -0.79634 -0.00002 0.00000 -0.03428 -0.03416 -0.83050 D51 1.20496 -0.00004 0.00000 -0.03609 -0.03603 1.16893 D52 -2.97294 0.00000 0.00000 -0.03170 -0.03171 -3.00466 D53 -0.67485 0.00003 0.00000 0.02679 0.02692 -0.64792 D54 1.24300 0.00005 0.00000 0.03056 0.03052 1.27352 D55 -2.47783 0.00006 0.00000 0.03539 0.03541 -2.44242 D56 -0.02618 0.00001 0.00000 0.02411 0.02412 -0.00207 D57 1.75793 0.00003 0.00000 0.02187 0.02173 1.77966 D58 -1.93746 0.00001 0.00000 0.01702 0.01696 -1.92050 D59 -1.78544 -0.00001 0.00000 0.01617 0.01635 -1.76909 D60 -0.00133 0.00001 0.00000 0.01394 0.01396 0.01264 D61 2.58647 -0.00001 0.00000 0.00909 0.00919 2.59566 D62 1.90049 -0.00002 0.00000 0.01172 0.01179 1.91228 D63 -2.59858 0.00000 0.00000 0.00949 0.00940 -2.58918 D64 -0.01079 -0.00002 0.00000 0.00464 0.00463 -0.00616 D65 2.16818 0.00000 0.00000 -0.00058 -0.00066 2.16753 D66 -2.47034 -0.00001 0.00000 0.00221 0.00221 -2.46813 D67 0.19359 -0.00001 0.00000 0.00529 0.00528 0.19887 D68 0.39819 -0.00005 0.00000 -0.05501 -0.05479 0.34340 D69 0.62200 0.00000 0.00000 0.02385 0.02376 0.64577 D70 -1.31445 -0.00003 0.00000 0.02366 0.02377 -1.29068 D71 2.41565 0.00000 0.00000 0.02973 0.02979 2.44544 D72 -2.14941 -0.00002 0.00000 -0.01734 -0.01725 -2.16666 D73 -0.17644 0.00000 0.00000 -0.01320 -0.01322 -0.18966 D74 2.47819 -0.00002 0.00000 -0.01763 -0.01768 2.46051 D75 -0.28912 -0.00002 0.00000 -0.04778 -0.04798 -0.33710 D76 -0.65150 0.00001 0.00000 0.03270 0.03301 -0.61849 D77 -2.67980 0.00002 0.00000 0.03176 0.03191 -2.64788 D78 1.54388 -0.00002 0.00000 0.03037 0.03036 1.57424 D79 -0.05515 0.00001 0.00000 0.04981 0.04980 -0.00534 D80 2.10932 0.00001 0.00000 0.05280 0.05259 2.16191 D81 -2.15637 0.00001 0.00000 0.05336 0.05330 -2.10307 D82 -2.22589 0.00003 0.00000 0.05419 0.05435 -2.17155 D83 -0.06143 0.00003 0.00000 0.05717 0.05713 -0.00430 D84 1.95607 0.00004 0.00000 0.05773 0.05785 2.01391 D85 2.03759 0.00003 0.00000 0.05480 0.05483 2.09242 D86 -2.08113 0.00003 0.00000 0.05778 0.05761 -2.02352 D87 -0.06364 0.00003 0.00000 0.05834 0.05833 -0.00530 D88 0.58546 0.00004 0.00000 0.03650 0.03615 0.62160 D89 -1.60590 0.00005 0.00000 0.03408 0.03403 -1.57187 D90 2.61768 0.00003 0.00000 0.03394 0.03373 2.65141 D91 0.29459 -0.00001 0.00000 0.01669 0.01671 0.31130 D92 -1.79016 -0.00002 0.00000 0.01704 0.01705 -1.77311 D93 2.36898 -0.00001 0.00000 0.01586 0.01586 2.38484 D94 -0.30128 0.00001 0.00000 -0.01338 -0.01337 -0.31466 D95 1.78370 -0.00004 0.00000 -0.01425 -0.01425 1.76945 D96 -2.37583 -0.00003 0.00000 -0.01469 -0.01468 -2.39051 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.100778 0.001800 NO RMS Displacement 0.020106 0.001200 NO Predicted change in Energy=-2.688910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769079 0.667069 1.555090 2 6 0 -1.087784 1.372077 0.409391 3 6 0 -1.123713 -1.358550 0.314598 4 6 0 -0.788721 -0.743573 1.507252 5 1 0 -0.291914 1.171905 2.391270 6 1 0 -0.326822 -1.317373 2.306656 7 6 0 0.728106 0.707247 -0.850846 8 1 0 0.407481 1.394419 -1.621625 9 6 0 0.700345 -0.674893 -0.895110 10 1 0 0.362578 -1.295011 -1.714183 11 1 0 -1.002794 -2.437053 0.224986 12 1 0 -0.934390 2.450000 0.392895 13 6 0 -2.128502 -0.724923 -0.624998 14 1 0 -1.968291 -1.086893 -1.649659 15 1 0 -3.129082 -1.081298 -0.344133 16 6 0 -2.105049 0.832003 -0.573995 17 1 0 -1.928705 1.255835 -1.571864 18 1 0 -3.096693 1.198445 -0.274619 19 8 0 1.760176 -1.170901 -0.137470 20 8 0 1.798948 1.114460 -0.059433 21 6 0 2.581399 -0.052231 0.158297 22 1 0 3.461166 -0.045089 -0.509686 23 1 0 2.893932 -0.091411 1.205449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382475 0.000000 3 C 2.401607 2.732509 0.000000 4 C 1.411589 2.402231 1.383055 0.000000 5 H 1.087080 2.145070 3.377523 2.167340 0.000000 6 H 2.167591 3.378138 2.145932 1.087034 2.490961 7 C 2.834026 2.308171 3.009155 3.156939 3.430403 8 H 3.464802 2.522170 3.697615 3.973887 4.079460 9 C 3.156510 3.014833 2.293027 2.827256 3.898146 10 H 3.977254 3.704926 2.515761 3.465143 4.834127 11 H 3.385169 3.814538 1.088953 2.134925 4.268807 12 H 2.134682 1.088907 3.814057 3.385546 2.457601 13 C 2.922063 2.559387 1.514571 2.518303 4.008601 14 H 3.845115 3.325885 2.155323 3.387527 4.923568 15 H 3.497634 3.279290 2.128920 3.003161 4.539700 16 C 2.518933 1.514449 2.559520 2.923482 3.492247 17 H 3.386623 2.155465 3.322915 3.844236 4.288655 18 H 3.007986 2.129257 3.282994 3.503317 3.869684 19 O 3.555282 3.857029 2.925132 3.063429 4.011776 20 O 3.066204 2.935878 3.846768 3.550045 3.221948 21 C 3.700557 3.943932 3.931762 3.695313 3.839350 22 H 4.760824 4.852423 4.840015 4.755782 4.897166 23 H 3.757019 4.316199 4.305895 3.752111 3.626536 6 7 8 9 10 6 H 0.000000 7 C 3.896380 0.000000 8 H 4.829534 1.081252 0.000000 9 C 3.423326 1.383127 2.212611 0.000000 10 H 4.079573 2.210882 2.691397 1.081440 0.000000 11 H 2.458449 3.747005 4.480962 2.694532 2.632275 12 H 4.269042 2.710714 2.640674 3.754500 4.488542 13 C 3.491652 3.203487 3.451968 2.842154 2.777914 14 H 4.289518 3.335805 3.435402 2.803695 2.341032 15 H 3.864592 4.281770 4.502048 3.890148 3.756914 16 C 4.009994 2.849382 2.779684 3.200638 3.451579 17 H 4.922432 2.807037 2.340821 3.331308 3.431771 18 H 4.545822 3.899026 3.759265 4.279241 4.500692 19 O 3.217261 2.258653 3.257816 1.394018 2.110618 20 O 4.003884 1.392429 2.110687 2.259883 3.256824 21 C 3.830637 2.242737 3.160195 2.244045 3.158140 22 H 4.888696 2.855174 3.554375 2.857856 3.551671 23 H 3.617859 3.091441 4.047527 3.092673 4.047302 11 12 13 14 15 11 H 0.000000 12 H 4.890415 0.000000 13 C 2.218350 3.541489 0.000000 14 H 2.503879 4.213145 1.098463 0.000000 15 H 2.585163 4.222552 1.098658 1.746959 0.000000 16 C 3.541195 2.218836 1.557938 2.204068 2.182247 17 H 4.209917 2.504989 2.204513 2.344353 2.900073 18 H 4.225028 2.586024 2.181629 2.895996 2.281032 19 O 3.060803 4.544546 3.944414 4.024331 4.894445 20 O 4.532537 3.075614 4.373563 4.644013 5.402581 21 C 4.305608 4.321685 4.821745 5.003889 5.824174 22 H 5.117438 5.134300 5.632039 5.644812 6.673269 23 H 4.652721 4.666376 5.383003 5.725717 6.297443 16 17 18 19 20 16 C 0.000000 17 H 1.098396 0.000000 18 H 1.098756 1.746521 0.000000 19 O 4.375174 4.642669 5.405719 0.000000 20 O 3.947878 4.025273 4.901088 2.287022 0.000000 21 C 4.825029 5.004550 5.830294 1.418911 1.421549 22 H 5.635262 5.645470 6.678859 2.073491 2.076115 23 H 5.385993 5.725938 6.304120 2.062555 2.062290 21 22 23 21 C 0.000000 22 H 1.104646 0.000000 23 H 1.093499 1.807094 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 -0.816729 0.711243 1.464111 2 6 0 -1.109936 1.367260 0.283049 3 6 0 -1.096064 -1.365204 0.290203 4 6 0 -0.810680 -0.700325 1.468902 5 1 0 -0.375769 1.255438 2.295465 6 1 0 -0.365335 -1.235487 2.303715 7 6 0 0.757160 0.689435 -0.892604 8 1 0 0.450121 1.341521 -1.698592 9 6 0 0.754492 -0.693672 -0.885577 10 1 0 0.454248 -1.349862 -1.691046 11 1 0 -0.953866 -2.443896 0.245233 12 1 0 -0.974538 2.446454 0.230819 13 6 0 -2.080386 -0.785411 -0.704219 14 1 0 -1.880703 -1.182194 -1.708863 15 1 0 -3.083348 -1.149365 -0.442201 16 6 0 -2.085231 0.772503 -0.711245 17 1 0 -1.883734 1.162139 -1.718249 18 1 0 -3.092225 1.131597 -0.457712 19 8 0 1.797395 -1.141714 -0.076321 20 8 0 1.794523 1.145295 -0.083328 21 6 0 2.589296 0.002016 0.203115 22 1 0 3.490114 0.000447 -0.436235 23 1 0 2.868163 0.007482 1.260443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9544093 0.9991709 0.9274612 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1987360212 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003619 -0.000134 0.000411 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490580621 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0093 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 -0.000011664 -0.000179254 0.000025578 2 6 0.000038425 0.000049507 -0.000042772 3 6 0.000056068 -0.000112520 0.000091983 4 6 -0.000055007 0.000179624 -0.000019285 5 1 0.000000231 0.000003513 0.000000167 6 1 0.000020113 0.000007831 -0.000014998 7 6 -0.000411781 0.000432490 0.000244703 8 1 0.000012111 0.000081063 -0.000011797 9 6 0.000548466 -0.000192823 0.000030342 10 1 -0.000100994 -0.000082758 -0.000018268 11 1 0.000011135 -0.000003724 0.000014081 12 1 -0.000006015 0.000007604 -0.000009553 13 6 0.000086409 0.000112817 -0.000224461 14 1 -0.000053409 0.000064650 0.000061857 15 1 -0.000028678 0.000070332 0.000029342 16 6 -0.000034844 -0.000107737 -0.000026063 17 1 0.000002681 -0.000073960 0.000015086 18 1 -0.000004729 -0.000019973 0.000026533 19 8 -0.000471087 -0.000600701 -0.000004575 20 8 0.000369342 -0.000400299 -0.000230338 21 6 0.000102736 0.000722663 0.000036821 22 1 0.000000118 0.000154537 0.000018000 23 1 -0.000069628 -0.000112882 0.000007620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722663 RMS 0.000190209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548339 RMS 0.000069756 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03252 0.00049 0.00212 0.00303 0.00411 Eigenvalues --- 0.00645 0.00929 0.01386 0.01410 0.01549 Eigenvalues --- 0.01609 0.01944 0.02102 0.02119 0.02815 Eigenvalues --- 0.03077 0.03306 0.03586 0.03767 0.03893 Eigenvalues --- 0.04226 0.04397 0.04549 0.05566 0.05746 Eigenvalues --- 0.06011 0.06413 0.07056 0.07747 0.07955 Eigenvalues --- 0.09190 0.09427 0.10129 0.10919 0.11245 Eigenvalues --- 0.11709 0.11934 0.12838 0.14900 0.17408 Eigenvalues --- 0.22153 0.22787 0.23194 0.25245 0.25824 Eigenvalues --- 0.28090 0.28232 0.29017 0.30066 0.30399 Eigenvalues --- 0.30808 0.32743 0.33769 0.34966 0.35294 Eigenvalues --- 0.35947 0.36114 0.36220 0.36628 0.37876 Eigenvalues --- 0.41651 0.44036 0.46220 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.54256 0.51745 0.16815 -0.16308 -0.15079 D74 D3 D33 D20 D6 1 0.14225 -0.13483 0.12783 0.12756 -0.12654 RFO step: Lambda0=1.272426689D-07 Lambda=-1.17056656D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335795 RMS(Int)= 0.00001260 Iteration 2 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61250 0.00005 0.00000 0.00053 0.00053 2.61303 R2 2.66752 -0.00012 0.00000 -0.00028 -0.00028 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.36181 -0.00005 0.00000 -0.01151 -0.01151 4.35030 R5 2.05774 0.00001 0.00000 0.00004 0.00004 2.05778 R6 2.86189 0.00001 0.00000 0.00032 0.00032 2.86221 R7 2.61359 0.00000 0.00000 -0.00053 -0.00052 2.61307 R8 4.33319 -0.00002 0.00000 0.01338 0.01337 4.34657 R9 2.05782 0.00000 0.00000 -0.00004 -0.00004 2.05778 R10 2.86212 0.00010 0.00000 0.00015 0.00014 2.86227 R11 2.05420 -0.00001 0.00000 0.00007 0.00007 2.05427 R12 2.04327 0.00004 0.00000 0.00027 0.00027 2.04354 R13 2.61373 0.00030 0.00000 0.00050 0.00050 2.61423 R14 2.63131 -0.00004 0.00000 0.00090 0.00090 2.63221 R15 4.42351 -0.00002 0.00000 -0.00213 -0.00213 4.42138 R16 2.04362 0.00008 0.00000 -0.00004 -0.00004 2.04358 R17 2.63431 -0.00011 0.00000 -0.00208 -0.00208 2.63223 R18 4.42391 0.00004 0.00000 -0.00049 -0.00048 4.42343 R19 2.07579 -0.00007 0.00000 -0.00029 -0.00029 2.07550 R20 2.07616 0.00001 0.00000 0.00012 0.00012 2.07629 R21 2.94408 -0.00013 0.00000 -0.00052 -0.00052 2.94356 R22 2.07567 -0.00005 0.00000 -0.00014 -0.00014 2.07553 R23 2.07635 0.00001 0.00000 -0.00006 -0.00006 2.07629 R24 2.68135 0.00055 0.00000 0.00311 0.00311 2.68446 R25 2.68634 -0.00035 0.00000 -0.00199 -0.00199 2.68435 R26 2.08748 -0.00001 0.00000 -0.00022 -0.00022 2.08726 R27 2.06641 -0.00001 0.00000 0.00015 0.00015 2.06656 A1 2.06954 0.00002 0.00000 -0.00053 -0.00053 2.06902 A2 2.09650 -0.00001 0.00000 0.00012 0.00012 2.09662 A3 2.09008 -0.00001 0.00000 0.00015 0.00015 2.09023 A4 1.69535 0.00001 0.00000 0.00270 0.00270 1.69805 A5 2.07704 0.00002 0.00000 -0.00014 -0.00014 2.07690 A6 2.10728 -0.00003 0.00000 -0.00096 -0.00097 2.10631 A7 1.73760 -0.00001 0.00000 -0.00080 -0.00079 1.73681 A8 1.64206 0.00000 0.00000 0.00138 0.00138 1.64344 A9 2.02395 0.00001 0.00000 -0.00028 -0.00028 2.02367 A10 1.70085 0.00002 0.00000 -0.00220 -0.00219 1.69866 A11 2.07653 0.00002 0.00000 0.00037 0.00037 2.07691 A12 2.10555 -0.00005 0.00000 0.00038 0.00037 2.10592 A13 1.73507 -0.00002 0.00000 0.00084 0.00084 1.73592 A14 1.64659 -0.00001 0.00000 -0.00207 -0.00207 1.64452 A15 2.02301 0.00003 0.00000 0.00070 0.00070 2.02371 A16 2.06797 0.00003 0.00000 0.00089 0.00089 2.06886 A17 2.09055 -0.00001 0.00000 -0.00029 -0.00029 2.09026 A18 2.09713 -0.00002 0.00000 -0.00041 -0.00041 2.09672 A19 1.54366 0.00000 0.00000 0.00256 0.00256 1.54623 A20 1.86451 0.00000 0.00000 0.00346 0.00346 1.86798 A21 1.78285 0.00008 0.00000 0.00204 0.00204 1.78489 A22 2.22221 0.00003 0.00000 -0.00122 -0.00124 2.22098 A23 2.03460 0.00002 0.00000 -0.00189 -0.00190 2.03270 A24 1.90272 -0.00008 0.00000 -0.00120 -0.00122 1.90151 A25 1.81642 -0.00003 0.00000 -0.00144 -0.00144 1.81498 A26 1.87236 -0.00006 0.00000 -0.00358 -0.00358 1.86879 A27 1.55095 0.00001 0.00000 -0.00490 -0.00489 1.54606 A28 1.78439 -0.00003 0.00000 -0.00010 -0.00009 1.78430 A29 2.21870 -0.00003 0.00000 0.00214 0.00212 2.22082 A30 1.89959 0.00008 0.00000 0.00196 0.00195 1.90154 A31 2.03204 -0.00001 0.00000 0.00073 0.00072 2.03276 A32 1.81226 -0.00003 0.00000 0.00332 0.00331 1.81557 A33 1.92205 0.00000 0.00000 0.00076 0.00075 1.92280 A34 1.88588 0.00001 0.00000 -0.00001 -0.00001 1.88587 A35 1.96903 0.00002 0.00000 0.00017 0.00017 1.96919 A36 1.83839 0.00001 0.00000 -0.00011 -0.00011 1.83827 A37 1.93655 0.00002 0.00000 0.00012 0.00012 1.93667 A38 1.90657 -0.00007 0.00000 -0.00097 -0.00097 1.90561 A39 1.77238 0.00003 0.00000 -0.00012 -0.00012 1.77226 A40 1.96899 0.00002 0.00000 0.00018 0.00018 1.96917 A41 1.92246 0.00000 0.00000 0.00014 0.00014 1.92260 A42 1.88638 0.00000 0.00000 -0.00029 -0.00029 1.88609 A43 1.93723 0.00000 0.00000 -0.00053 -0.00053 1.93670 A44 1.90564 -0.00003 0.00000 0.00000 0.00001 1.90565 A45 1.83769 0.00001 0.00000 0.00052 0.00052 1.83822 A46 1.77459 0.00001 0.00000 -0.00056 -0.00056 1.77403 A47 1.84709 -0.00019 0.00000 0.00005 0.00004 1.84712 A48 1.84454 0.00012 0.00000 0.00268 0.00265 1.84719 A49 1.87189 0.00007 0.00000 0.00066 0.00064 1.87252 A50 1.91771 0.00012 0.00000 0.00028 0.00028 1.91799 A51 1.91429 -0.00013 0.00000 -0.00213 -0.00212 1.91217 A52 1.91819 -0.00014 0.00000 -0.00035 -0.00035 1.91784 A53 1.91070 0.00005 0.00000 0.00164 0.00165 1.91235 A54 1.93016 0.00003 0.00000 -0.00007 -0.00007 1.93009 D1 -1.15142 -0.00001 0.00000 -0.00056 -0.00056 -1.15198 D2 -2.98600 -0.00002 0.00000 -0.00123 -0.00123 -2.98723 D3 0.57797 -0.00001 0.00000 0.00254 0.00254 0.58051 D4 1.74182 0.00000 0.00000 -0.00169 -0.00169 1.74014 D5 -0.09276 0.00000 0.00000 -0.00235 -0.00235 -0.09512 D6 -2.81197 0.00000 0.00000 0.00142 0.00141 -2.81056 D7 0.00214 0.00001 0.00000 -0.00226 -0.00226 -0.00011 D8 2.89430 0.00001 0.00000 -0.00147 -0.00147 2.89283 D9 -2.89203 0.00000 0.00000 -0.00113 -0.00113 -2.89316 D10 0.00012 0.00000 0.00000 -0.00034 -0.00034 -0.00022 D11 -3.03823 -0.00001 0.00000 -0.00137 -0.00137 -3.03960 D12 0.99843 -0.00004 0.00000 -0.00172 -0.00172 0.99670 D13 -0.99851 0.00001 0.00000 -0.00256 -0.00256 -1.00107 D14 -0.92451 0.00000 0.00000 -0.00098 -0.00097 -0.92549 D15 3.11215 -0.00002 0.00000 -0.00133 -0.00133 3.11081 D16 1.11521 0.00003 0.00000 -0.00217 -0.00217 1.11304 D17 1.12103 0.00002 0.00000 -0.00109 -0.00109 1.11994 D18 -1.12550 -0.00001 0.00000 -0.00144 -0.00144 -1.12694 D19 -3.12244 0.00004 0.00000 -0.00228 -0.00228 -3.12471 D20 -0.54567 0.00001 0.00000 -0.00343 -0.00343 -0.54910 D21 -2.72101 0.00000 0.00000 -0.00298 -0.00298 -2.72399 D22 1.56308 -0.00001 0.00000 -0.00351 -0.00351 1.55957 D23 1.21359 0.00001 0.00000 0.00042 0.00042 1.21401 D24 -0.96175 0.00000 0.00000 0.00088 0.00088 -0.96087 D25 -2.96085 -0.00001 0.00000 0.00035 0.00035 -2.96050 D26 3.00610 0.00001 0.00000 0.00019 0.00019 3.00628 D27 0.83075 0.00000 0.00000 0.00064 0.00064 0.83140 D28 -1.16834 -0.00001 0.00000 0.00011 0.00011 -1.16823 D29 1.15378 0.00002 0.00000 -0.00089 -0.00089 1.15289 D30 -1.73741 0.00002 0.00000 -0.00170 -0.00170 -1.73911 D31 2.98860 0.00002 0.00000 -0.00113 -0.00113 2.98747 D32 0.09741 0.00002 0.00000 -0.00194 -0.00194 0.09547 D33 -0.58402 0.00003 0.00000 0.00284 0.00284 -0.58118 D34 2.80798 0.00002 0.00000 0.00203 0.00203 2.81001 D35 -0.99529 0.00001 0.00000 -0.00115 -0.00114 -0.99643 D36 3.04070 0.00005 0.00000 -0.00076 -0.00077 3.03993 D37 1.00180 0.00006 0.00000 -0.00036 -0.00037 1.00143 D38 -3.10934 -0.00002 0.00000 -0.00115 -0.00114 -3.11048 D39 0.92665 0.00002 0.00000 -0.00077 -0.00077 0.92588 D40 -1.11225 0.00004 0.00000 -0.00037 -0.00037 -1.11262 D41 1.12868 -0.00004 0.00000 -0.00155 -0.00154 1.12714 D42 -1.11852 0.00000 0.00000 -0.00116 -0.00117 -1.11969 D43 3.12576 0.00002 0.00000 -0.00077 -0.00077 3.12500 D44 2.72954 0.00001 0.00000 -0.00289 -0.00289 2.72665 D45 -1.55422 0.00003 0.00000 -0.00263 -0.00263 -1.55685 D46 0.55538 -0.00004 0.00000 -0.00375 -0.00374 0.55164 D47 0.96132 0.00000 0.00000 0.00090 0.00090 0.96222 D48 2.96075 0.00002 0.00000 0.00116 0.00116 2.96191 D49 -1.21284 -0.00005 0.00000 0.00005 0.00005 -1.21279 D50 -0.83050 0.00001 0.00000 0.00089 0.00089 -0.82961 D51 1.16893 0.00004 0.00000 0.00114 0.00114 1.17007 D52 -3.00466 -0.00003 0.00000 0.00003 0.00003 -3.00462 D53 -0.64792 -0.00001 0.00000 0.00024 0.00024 -0.64768 D54 1.27352 -0.00001 0.00000 0.00643 0.00643 1.27994 D55 -2.44242 -0.00010 0.00000 -0.00318 -0.00318 -2.44560 D56 -0.00207 0.00001 0.00000 0.00182 0.00182 -0.00025 D57 1.77966 -0.00005 0.00000 -0.00674 -0.00674 1.77292 D58 -1.92050 0.00004 0.00000 0.00274 0.00274 -1.91776 D59 -1.76909 0.00000 0.00000 -0.00395 -0.00394 -1.77303 D60 0.01264 -0.00006 0.00000 -0.01250 -0.01251 0.00013 D61 2.59566 0.00003 0.00000 -0.00302 -0.00302 2.59264 D62 1.91228 0.00006 0.00000 0.00527 0.00526 1.91754 D63 -2.58918 0.00001 0.00000 -0.00329 -0.00330 -2.59248 D64 -0.00616 0.00009 0.00000 0.00619 0.00619 0.00003 D65 2.16753 -0.00004 0.00000 -0.00689 -0.00690 2.16062 D66 -2.46813 0.00001 0.00000 -0.00338 -0.00339 -2.47152 D67 0.19887 -0.00004 0.00000 -0.01128 -0.01128 0.18759 D68 0.34340 0.00002 0.00000 -0.00143 -0.00143 0.34197 D69 0.64577 0.00001 0.00000 0.00159 0.00159 0.64736 D70 -1.29068 0.00010 0.00000 0.00953 0.00955 -1.28113 D71 2.44544 -0.00002 0.00000 -0.00093 -0.00091 2.44453 D72 -2.16666 0.00003 0.00000 0.00535 0.00535 -2.16131 D73 -0.18966 -0.00002 0.00000 0.00204 0.00203 -0.18762 D74 2.46051 0.00004 0.00000 0.01083 0.01081 2.47132 D75 -0.33710 0.00000 0.00000 -0.00379 -0.00379 -0.34090 D76 -0.61849 0.00002 0.00000 -0.00142 -0.00142 -0.61991 D77 -2.64788 0.00000 0.00000 -0.00172 -0.00172 -2.64960 D78 1.57424 0.00006 0.00000 -0.00056 -0.00057 1.57367 D79 -0.00534 0.00002 0.00000 0.00374 0.00374 -0.00160 D80 2.16191 0.00003 0.00000 0.00365 0.00365 2.16556 D81 -2.10307 0.00002 0.00000 0.00399 0.00399 -2.09908 D82 -2.17155 -0.00002 0.00000 0.00253 0.00253 -2.16902 D83 -0.00430 -0.00001 0.00000 0.00244 0.00244 -0.00186 D84 2.01391 -0.00001 0.00000 0.00277 0.00278 2.01669 D85 2.09242 0.00000 0.00000 0.00317 0.00317 2.09559 D86 -2.02352 0.00001 0.00000 0.00308 0.00308 -2.02043 D87 -0.00530 0.00000 0.00000 0.00342 0.00342 -0.00189 D88 0.62160 -0.00002 0.00000 -0.00188 -0.00188 0.61973 D89 -1.57187 -0.00004 0.00000 -0.00183 -0.00183 -1.57369 D90 2.65141 -0.00001 0.00000 -0.00187 -0.00186 2.64954 D91 0.31130 0.00001 0.00000 -0.00916 -0.00915 0.30215 D92 -1.77311 0.00006 0.00000 -0.00928 -0.00927 -1.78238 D93 2.38484 0.00003 0.00000 -0.00798 -0.00799 2.37685 D94 -0.31466 0.00001 0.00000 0.01251 0.01252 -0.30214 D95 1.76945 0.00012 0.00000 0.01304 0.01304 1.78248 D96 -2.39051 0.00010 0.00000 0.01378 0.01378 -2.37673 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.019755 0.001800 NO RMS Displacement 0.003357 0.001200 NO Predicted change in Energy=-5.802177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766233 0.665613 1.554395 2 6 0 -1.083512 1.370443 0.407852 3 6 0 -1.126466 -1.360470 0.315750 4 6 0 -0.788332 -0.744857 1.506866 5 1 0 -0.287561 1.169946 2.390015 6 1 0 -0.326389 -1.319036 2.306025 7 6 0 0.725509 0.707958 -0.852354 8 1 0 0.405172 1.394102 -1.624368 9 6 0 0.702591 -0.674472 -0.898512 10 1 0 0.360623 -1.296493 -1.714361 11 1 0 -1.006409 -2.439058 0.226292 12 1 0 -0.929406 2.448282 0.391164 13 6 0 -2.129424 -0.724973 -0.624659 14 1 0 -1.969836 -1.086826 -1.649295 15 1 0 -3.130967 -1.079219 -0.344275 16 6 0 -2.104057 0.831631 -0.573083 17 1 0 -1.929790 1.255114 -1.571385 18 1 0 -3.094378 1.199067 -0.270669 19 8 0 1.761909 -1.169958 -0.141837 20 8 0 1.799842 1.116487 -0.065524 21 6 0 2.580289 -0.048763 0.160084 22 1 0 3.465940 -0.041323 -0.499882 23 1 0 2.883479 -0.088939 1.210025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382755 0.000000 3 C 2.401879 2.732804 0.000000 4 C 1.411444 2.401970 1.382777 0.000000 5 H 1.087078 2.145392 3.377772 2.167301 0.000000 6 H 2.167312 3.377809 2.145468 1.087073 2.490701 7 C 2.831877 2.302078 3.012088 3.157263 3.428221 8 H 3.465172 2.519257 3.701032 3.975453 4.079877 9 C 3.157534 3.013043 2.300103 2.830839 3.898293 10 H 3.975478 3.701602 2.517315 3.464203 4.832117 11 H 3.385339 3.814604 1.088929 2.134887 4.268881 12 H 2.134863 1.088928 3.814592 3.385385 2.457950 13 C 2.922379 2.559449 1.514646 2.518397 4.008920 14 H 3.844910 3.324996 2.155819 3.387366 4.923321 15 H 3.498765 3.280032 2.129028 3.004407 4.540930 16 C 2.518630 1.514617 2.559495 2.922778 3.492000 17 H 3.387016 2.155659 3.323837 3.844274 4.289156 18 H 3.005943 2.129165 3.281432 3.500903 3.867597 19 O 3.555000 3.853857 2.930595 3.066376 4.010705 20 O 3.067925 2.932968 3.852786 3.554667 3.223318 21 C 3.695084 3.936873 3.935078 3.694047 3.831763 22 H 4.757215 4.849183 4.847225 4.756136 4.889524 23 H 3.742771 4.302359 4.300718 3.741729 3.610077 6 7 8 9 10 6 H 0.000000 7 C 3.897506 0.000000 8 H 4.831592 1.081395 0.000000 9 C 3.426853 1.383390 2.212311 0.000000 10 H 4.078724 2.212243 2.692467 1.081416 0.000000 11 H 2.458081 3.750563 4.484486 2.701782 2.634457 12 H 4.268841 2.704406 2.637189 3.752102 4.485616 13 C 3.491812 3.202465 3.451677 2.845673 2.777484 14 H 4.289451 3.334854 3.434572 2.806346 2.340776 15 H 3.866168 4.280719 4.501137 3.894505 3.757066 16 C 4.009330 2.846003 2.778094 3.201800 3.450518 17 H 4.922545 2.804818 2.339695 3.332490 3.431783 18 H 4.543342 3.895007 3.757311 4.280339 4.499899 19 O 3.221062 2.259542 3.257766 1.392917 2.110081 20 O 4.009598 1.392906 2.110016 2.259505 3.257681 21 C 3.829809 2.244519 3.161844 2.244524 3.161849 22 H 4.887476 2.862799 3.562753 2.862844 3.562780 23 H 3.607992 3.089544 4.046627 3.089506 4.046606 11 12 13 14 15 11 H 0.000000 12 H 4.890726 0.000000 13 C 2.218866 3.541396 0.000000 14 H 2.504905 4.212239 1.098310 0.000000 15 H 2.586205 4.222677 1.098724 1.746814 0.000000 16 C 3.541361 2.218814 1.557665 2.203798 2.181340 17 H 4.210841 2.505198 2.203835 2.343578 2.897884 18 H 4.224043 2.585665 2.181370 2.896638 2.279768 19 O 3.067526 4.540808 3.946340 4.025576 4.897903 20 O 4.538953 3.070999 4.375241 4.644716 5.404785 21 C 4.310719 4.313536 4.822290 5.005504 5.825347 22 H 5.126242 5.129441 5.638354 5.653484 6.679867 23 H 4.649948 4.652539 5.375853 5.720678 6.290474 16 17 18 19 20 16 C 0.000000 17 H 1.098324 0.000000 18 H 1.098725 1.746787 0.000000 19 O 4.374703 4.642546 5.404850 0.000000 20 O 3.947048 4.024548 4.899213 2.288034 0.000000 21 C 4.822419 5.003888 5.826188 1.420557 1.420495 22 H 5.638464 5.651794 6.680484 2.075026 2.074868 23 H 5.376099 5.719290 6.291755 2.062536 2.062607 21 22 23 21 C 0.000000 22 H 1.104531 0.000000 23 H 1.093578 1.807017 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 -0.813896 0.705888 1.466724 2 6 0 -1.103830 1.366463 0.287067 3 6 0 -1.101831 -1.366340 0.286898 4 6 0 -0.812780 -0.705555 1.466680 5 1 0 -0.370930 1.245830 2.299780 6 1 0 -0.368787 -1.244870 2.299589 7 6 0 0.755850 0.691831 -0.890228 8 1 0 0.450754 1.346273 -1.695235 9 6 0 0.755673 -0.691559 -0.889887 10 1 0 0.450470 -1.346194 -1.694725 11 1 0 -0.962355 -2.445204 0.238269 12 1 0 -0.965802 2.445521 0.238619 13 6 0 -2.082746 -0.779396 -0.706810 14 1 0 -1.883807 -1.172816 -1.712756 15 1 0 -3.087469 -1.140440 -0.447249 16 6 0 -2.082972 0.778268 -0.707604 17 1 0 -1.882278 1.170762 -1.713579 18 1 0 -3.088275 1.139326 -0.450311 19 8 0 1.796843 -1.143840 -0.082654 20 8 0 1.797165 1.144194 -0.083246 21 6 0 2.587495 0.000180 0.207298 22 1 0 3.494282 -0.000006 -0.423356 23 1 0 2.856353 0.000313 1.267311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534829 0.9991099 0.9274691 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1516851101 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001800 0.000004 0.000750 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490586432 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0093 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 0.000000636 0.000004220 -0.000021709 2 6 -0.000002251 -0.000005280 0.000018140 3 6 -0.000014380 -0.000005719 0.000009756 4 6 -0.000015553 0.000001978 0.000008822 5 1 -0.000000844 0.000000566 0.000000580 6 1 -0.000002479 0.000000540 0.000000497 7 6 0.000066807 -0.000014060 0.000021193 8 1 -0.000012161 0.000010924 0.000013146 9 6 -0.000012440 -0.000001886 0.000018422 10 1 0.000017707 0.000003217 -0.000002361 11 1 -0.000004277 0.000000630 -0.000000423 12 1 0.000010444 -0.000001294 -0.000011814 13 6 -0.000005823 0.000003303 0.000008124 14 1 0.000006957 0.000001432 -0.000004907 15 1 0.000000772 -0.000001400 -0.000003086 16 6 0.000015209 -0.000001306 -0.000005618 17 1 -0.000007760 -0.000001772 -0.000004260 18 1 0.000000335 -0.000001582 0.000001188 19 8 0.000034248 0.000017359 -0.000020324 20 8 -0.000045076 0.000020068 -0.000000892 21 6 -0.000023194 -0.000030441 -0.000024510 22 1 0.000004771 -0.000009156 0.000006402 23 1 -0.000011646 0.000009659 -0.000006369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066807 RMS 0.000014996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044471 RMS 0.000006756 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03266 0.00039 0.00211 0.00256 0.00371 Eigenvalues --- 0.00618 0.00888 0.01375 0.01408 0.01541 Eigenvalues --- 0.01608 0.01860 0.02085 0.02128 0.02786 Eigenvalues --- 0.03077 0.03302 0.03586 0.03771 0.03891 Eigenvalues --- 0.04224 0.04387 0.04527 0.05572 0.05746 Eigenvalues --- 0.06016 0.06388 0.07055 0.07748 0.07959 Eigenvalues --- 0.09191 0.09447 0.10236 0.10926 0.11248 Eigenvalues --- 0.11710 0.11937 0.12841 0.14900 0.17415 Eigenvalues --- 0.22147 0.22792 0.23208 0.25239 0.25875 Eigenvalues --- 0.28090 0.28235 0.29046 0.30066 0.30400 Eigenvalues --- 0.30812 0.32754 0.33791 0.34966 0.35294 Eigenvalues --- 0.35947 0.36114 0.36243 0.36657 0.38037 Eigenvalues --- 0.41666 0.44033 0.46220 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.53371 0.52625 0.16703 -0.16503 -0.14742 D74 D3 D33 D6 D20 1 0.14195 -0.13313 0.12997 -0.12598 0.12514 RFO step: Lambda0=3.527537921D-09 Lambda=-2.23778193D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092268 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00001 0.00000 0.00008 0.00008 2.61311 R2 2.66724 0.00000 0.00000 -0.00003 -0.00003 2.66721 R3 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R4 4.35030 0.00000 0.00000 -0.00283 -0.00283 4.34747 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86221 0.00000 0.00000 0.00004 0.00004 2.86225 R7 2.61307 0.00000 0.00000 -0.00004 -0.00004 2.61303 R8 4.34657 0.00002 0.00000 0.00253 0.00253 4.34910 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86227 -0.00001 0.00000 -0.00005 -0.00005 2.86222 R11 2.05427 0.00000 0.00000 0.00002 0.00002 2.05428 R12 2.04354 0.00000 0.00000 0.00004 0.00004 2.04358 R13 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R14 2.63221 -0.00004 0.00000 -0.00011 -0.00011 2.63210 R15 4.42138 -0.00001 0.00000 0.00166 0.00166 4.42304 R16 2.04358 0.00000 0.00000 -0.00006 -0.00006 2.04352 R17 2.63223 -0.00001 0.00000 -0.00021 -0.00021 2.63202 R18 4.42343 0.00001 0.00000 -0.00320 -0.00320 4.42022 R19 2.07550 0.00001 0.00000 0.00005 0.00005 2.07556 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94356 -0.00001 0.00000 0.00000 0.00000 2.94356 R22 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07552 R23 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R24 2.68446 -0.00003 0.00000 -0.00020 -0.00020 2.68426 R25 2.68435 0.00001 0.00000 0.00015 0.00015 2.68449 R26 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R27 2.06656 -0.00001 0.00000 -0.00002 -0.00002 2.06654 A1 2.06902 0.00001 0.00000 -0.00015 -0.00016 2.06886 A2 2.09662 0.00000 0.00000 0.00010 0.00010 2.09672 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69805 0.00000 0.00000 0.00070 0.00070 1.69875 A5 2.07690 0.00000 0.00000 0.00003 0.00003 2.07693 A6 2.10631 0.00000 0.00000 -0.00038 -0.00038 2.10593 A7 1.73681 -0.00001 0.00000 -0.00057 -0.00057 1.73623 A8 1.64344 0.00000 0.00000 0.00075 0.00075 1.64419 A9 2.02367 0.00000 0.00000 -0.00002 -0.00002 2.02365 A10 1.69866 0.00000 0.00000 -0.00036 -0.00036 1.69830 A11 2.07691 0.00000 0.00000 0.00007 0.00007 2.07698 A12 2.10592 0.00000 0.00000 0.00032 0.00032 2.10625 A13 1.73592 0.00000 0.00000 0.00041 0.00041 1.73633 A14 1.64452 0.00000 0.00000 -0.00094 -0.00094 1.64359 A15 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02368 A16 2.06886 0.00000 0.00000 0.00014 0.00014 2.06900 A17 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09025 A18 2.09672 0.00000 0.00000 -0.00008 -0.00008 2.09664 A19 1.54623 -0.00001 0.00000 0.00024 0.00024 1.54646 A20 1.86798 0.00000 0.00000 0.00056 0.00056 1.86853 A21 1.78489 0.00000 0.00000 -0.00017 -0.00017 1.78472 A22 2.22098 0.00000 0.00000 -0.00032 -0.00032 2.22065 A23 2.03270 -0.00001 0.00000 -0.00011 -0.00011 2.03259 A24 1.90151 0.00001 0.00000 0.00007 0.00007 1.90157 A25 1.81498 0.00000 0.00000 0.00037 0.00037 1.81536 A26 1.86879 -0.00001 0.00000 -0.00055 -0.00055 1.86823 A27 1.54606 0.00000 0.00000 -0.00047 -0.00047 1.54558 A28 1.78430 0.00001 0.00000 0.00066 0.00066 1.78496 A29 2.22082 0.00000 0.00000 0.00030 0.00030 2.22111 A30 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A31 2.03276 0.00000 0.00000 -0.00006 -0.00006 2.03270 A32 1.81557 0.00000 0.00000 -0.00001 -0.00001 1.81556 A33 1.92280 0.00000 0.00000 -0.00011 -0.00011 1.92269 A34 1.88587 0.00000 0.00000 0.00020 0.00020 1.88607 A35 1.96919 0.00000 0.00000 -0.00002 -0.00003 1.96917 A36 1.83827 0.00000 0.00000 -0.00008 -0.00008 1.83819 A37 1.93667 0.00000 0.00000 0.00000 0.00001 1.93667 A38 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A39 1.77226 0.00000 0.00000 0.00136 0.00136 1.77362 A40 1.96917 0.00000 0.00000 0.00001 0.00000 1.96917 A41 1.92260 0.00000 0.00000 0.00014 0.00014 1.92274 A42 1.88609 0.00000 0.00000 -0.00019 -0.00019 1.88590 A43 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A44 1.90565 0.00000 0.00000 -0.00002 -0.00002 1.90563 A45 1.83822 0.00000 0.00000 0.00009 0.00009 1.83830 A46 1.77403 0.00000 0.00000 -0.00131 -0.00131 1.77272 A47 1.84712 -0.00001 0.00000 0.00012 0.00012 1.84724 A48 1.84719 -0.00002 0.00000 -0.00003 -0.00003 1.84716 A49 1.87252 0.00002 0.00000 0.00011 0.00011 1.87263 A50 1.91799 -0.00001 0.00000 -0.00004 -0.00004 1.91795 A51 1.91217 0.00000 0.00000 0.00005 0.00005 1.91222 A52 1.91784 0.00001 0.00000 0.00018 0.00018 1.91802 A53 1.91235 -0.00002 0.00000 -0.00024 -0.00024 1.91210 A54 1.93009 0.00000 0.00000 -0.00005 -0.00005 1.93003 D1 -1.15198 -0.00001 0.00000 -0.00043 -0.00043 -1.15241 D2 -2.98723 0.00000 0.00000 -0.00019 -0.00019 -2.98742 D3 0.58051 0.00000 0.00000 0.00081 0.00081 0.58132 D4 1.74014 0.00000 0.00000 -0.00062 -0.00062 1.73952 D5 -0.09512 0.00000 0.00000 -0.00037 -0.00037 -0.09549 D6 -2.81056 0.00000 0.00000 0.00062 0.00062 -2.80994 D7 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00010 D8 2.89283 0.00000 0.00000 0.00019 0.00019 2.89302 D9 -2.89316 0.00000 0.00000 0.00019 0.00019 -2.89297 D10 -0.00022 0.00000 0.00000 0.00036 0.00036 0.00014 D11 -3.03960 0.00000 0.00000 -0.00065 -0.00065 -3.04025 D12 0.99670 0.00000 0.00000 -0.00051 -0.00051 0.99619 D13 -1.00107 -0.00001 0.00000 -0.00072 -0.00072 -1.00179 D14 -0.92549 0.00000 0.00000 -0.00058 -0.00058 -0.92607 D15 3.11081 0.00000 0.00000 -0.00044 -0.00044 3.11037 D16 1.11304 -0.00001 0.00000 -0.00065 -0.00065 1.11239 D17 1.11994 0.00000 0.00000 -0.00052 -0.00052 1.11942 D18 -1.12694 0.00000 0.00000 -0.00038 -0.00038 -1.12732 D19 -3.12471 -0.00001 0.00000 -0.00059 -0.00059 -3.12531 D20 -0.54910 0.00000 0.00000 -0.00233 -0.00233 -0.55143 D21 -2.72399 0.00000 0.00000 -0.00240 -0.00240 -2.72639 D22 1.55957 0.00000 0.00000 -0.00247 -0.00247 1.55710 D23 1.21401 0.00000 0.00000 -0.00111 -0.00111 1.21290 D24 -0.96087 0.00000 0.00000 -0.00118 -0.00118 -0.96206 D25 -2.96050 0.00000 0.00000 -0.00126 -0.00126 -2.96176 D26 3.00628 0.00000 0.00000 -0.00137 -0.00137 3.00491 D27 0.83140 -0.00001 0.00000 -0.00145 -0.00145 0.82995 D28 -1.16823 -0.00001 0.00000 -0.00152 -0.00152 -1.16975 D29 1.15289 -0.00001 0.00000 -0.00065 -0.00065 1.15224 D30 -1.73911 0.00000 0.00000 -0.00083 -0.00083 -1.73993 D31 2.98747 0.00000 0.00000 -0.00036 -0.00036 2.98711 D32 0.09547 0.00000 0.00000 -0.00054 -0.00054 0.09493 D33 -0.58118 0.00000 0.00000 0.00061 0.00061 -0.58057 D34 2.81001 0.00000 0.00000 0.00043 0.00043 2.81044 D35 -0.99643 0.00000 0.00000 -0.00038 -0.00038 -0.99681 D36 3.03993 0.00000 0.00000 -0.00040 -0.00040 3.03953 D37 1.00143 0.00001 0.00000 -0.00028 -0.00028 1.00115 D38 -3.11048 0.00000 0.00000 -0.00046 -0.00046 -3.11094 D39 0.92588 0.00000 0.00000 -0.00048 -0.00048 0.92539 D40 -1.11262 0.00000 0.00000 -0.00036 -0.00036 -1.11299 D41 1.12714 0.00000 0.00000 -0.00029 -0.00029 1.12684 D42 -1.11969 0.00000 0.00000 -0.00032 -0.00032 -1.12000 D43 3.12500 0.00000 0.00000 -0.00020 -0.00020 3.12480 D44 2.72665 0.00000 0.00000 -0.00224 -0.00224 2.72441 D45 -1.55685 0.00000 0.00000 -0.00228 -0.00228 -1.55913 D46 0.55164 0.00000 0.00000 -0.00214 -0.00214 0.54950 D47 0.96222 0.00000 0.00000 -0.00130 -0.00130 0.96093 D48 2.96191 0.00000 0.00000 -0.00134 -0.00134 2.96057 D49 -1.21279 0.00000 0.00000 -0.00120 -0.00120 -1.21399 D50 -0.82961 0.00000 0.00000 -0.00127 -0.00127 -0.83088 D51 1.17007 0.00000 0.00000 -0.00132 -0.00131 1.16876 D52 -3.00462 0.00000 0.00000 -0.00118 -0.00118 -3.00580 D53 -0.64768 0.00000 0.00000 0.00062 0.00062 -0.64706 D54 1.27994 -0.00001 0.00000 0.00144 0.00144 1.28138 D55 -2.44560 0.00000 0.00000 0.00070 0.00070 -2.44490 D56 -0.00025 0.00000 0.00000 0.00062 0.00062 0.00037 D57 1.77292 0.00000 0.00000 -0.00034 -0.00034 1.77258 D58 -1.91776 -0.00001 0.00000 0.00011 0.00011 -1.91765 D59 -1.77303 0.00000 0.00000 -0.00002 -0.00002 -1.77305 D60 0.00013 0.00001 0.00000 -0.00097 -0.00097 -0.00084 D61 2.59264 0.00000 0.00000 -0.00052 -0.00052 2.59212 D62 1.91754 0.00000 0.00000 0.00071 0.00071 1.91826 D63 -2.59248 0.00000 0.00000 -0.00024 -0.00024 -2.59272 D64 0.00003 -0.00001 0.00000 0.00021 0.00021 0.00024 D65 2.16062 0.00001 0.00000 -0.00009 -0.00009 2.16054 D66 -2.47152 0.00000 0.00000 0.00007 0.00007 -2.47146 D67 0.18759 0.00001 0.00000 -0.00066 -0.00066 0.18693 D68 0.34197 0.00001 0.00000 -0.00156 -0.00156 0.34041 D69 0.64736 0.00000 0.00000 0.00077 0.00076 0.64812 D70 -1.28113 0.00000 0.00000 0.00178 0.00178 -1.27935 D71 2.44453 0.00001 0.00000 0.00126 0.00126 2.44579 D72 -2.16131 0.00001 0.00000 0.00060 0.00060 -2.16071 D73 -0.18762 0.00000 0.00000 0.00029 0.00029 -0.18733 D74 2.47132 0.00000 0.00000 0.00082 0.00082 2.47214 D75 -0.34090 0.00000 0.00000 -0.00169 -0.00169 -0.34259 D76 -0.61991 0.00000 0.00000 0.00056 0.00056 -0.61935 D77 -2.64960 0.00000 0.00000 0.00042 0.00042 -2.64918 D78 1.57367 0.00000 0.00000 0.00045 0.00045 1.57412 D79 -0.00160 0.00000 0.00000 0.00277 0.00277 0.00117 D80 2.16556 0.00000 0.00000 0.00294 0.00294 2.16850 D81 -2.09908 0.00000 0.00000 0.00302 0.00302 -2.09606 D82 -2.16902 0.00000 0.00000 0.00293 0.00293 -2.16609 D83 -0.00186 0.00001 0.00000 0.00310 0.00310 0.00124 D84 2.01669 0.00000 0.00000 0.00318 0.00318 2.01987 D85 2.09559 0.00000 0.00000 0.00302 0.00302 2.09861 D86 -2.02043 0.00000 0.00000 0.00319 0.00319 -2.01725 D87 -0.00189 0.00000 0.00000 0.00326 0.00326 0.00138 D88 0.61973 0.00000 0.00000 0.00053 0.00052 0.62025 D89 -1.57369 0.00000 0.00000 0.00044 0.00044 -1.57326 D90 2.64954 0.00000 0.00000 0.00042 0.00042 2.64997 D91 0.30215 0.00000 0.00000 -0.00069 -0.00069 0.30146 D92 -1.78238 -0.00001 0.00000 -0.00095 -0.00095 -1.78333 D93 2.37685 -0.00001 0.00000 -0.00089 -0.00089 2.37596 D94 -0.30214 -0.00001 0.00000 0.00084 0.00084 -0.30130 D95 1.78248 0.00000 0.00000 0.00095 0.00095 1.78344 D96 -2.37673 0.00000 0.00000 0.00085 0.00085 -2.37588 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004548 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-1.101281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765719 0.665464 1.554322 2 6 0 -1.082340 1.370084 0.407417 3 6 0 -1.127485 -1.360799 0.316288 4 6 0 -0.788996 -0.744985 1.507177 5 1 0 -0.286566 1.169631 2.389762 6 1 0 -0.327753 -1.319324 2.306636 7 6 0 0.725071 0.707713 -0.852427 8 1 0 0.404496 1.393387 -1.624787 9 6 0 0.702877 -0.674742 -0.898510 10 1 0 0.360755 -1.297232 -1.713897 11 1 0 -1.007988 -2.439468 0.227092 12 1 0 -0.927550 2.447818 0.390322 13 6 0 -2.129167 -0.724878 -0.625151 14 1 0 -1.967892 -1.086071 -1.649784 15 1 0 -3.131134 -1.079441 -0.346682 16 6 0 -2.104083 0.831698 -0.572540 17 1 0 -1.931411 1.255875 -1.570817 18 1 0 -3.094013 1.198676 -0.268312 19 8 0 1.762557 -1.169608 -0.142141 20 8 0 1.799478 1.116932 -0.066158 21 6 0 2.580263 -0.048094 0.159927 22 1 0 3.466308 -0.040558 -0.499509 23 1 0 2.882887 -0.087820 1.210036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382798 0.000000 3 C 2.401946 2.732776 0.000000 4 C 1.411429 2.401882 1.382757 0.000000 5 H 1.087075 2.145490 3.377797 2.167291 0.000000 6 H 2.167296 3.377773 2.145408 1.087081 2.490684 7 C 2.831374 2.300582 3.012740 3.157603 3.427618 8 H 3.464969 2.518150 3.701389 3.975708 4.079734 9 C 3.157422 3.012268 2.301442 2.831598 3.897877 10 H 3.975220 3.700955 2.518046 3.464422 4.831610 11 H 3.385386 3.814542 1.088927 2.134912 4.268863 12 H 2.134918 1.088928 3.814580 3.385344 2.458126 13 C 2.922695 2.559474 1.514619 2.518588 4.009245 14 H 3.844397 3.324000 2.155737 3.387114 4.922701 15 H 3.500528 3.281218 2.129155 3.005705 4.542909 16 C 2.518411 1.514640 2.559454 2.922432 3.491819 17 H 3.387317 2.155777 3.324823 3.844815 4.289421 18 H 3.004541 2.129042 3.280229 3.499041 3.866259 19 O 3.554947 3.852984 2.932414 3.067730 4.010171 20 O 3.067575 2.931422 3.853899 3.555604 3.222716 21 C 3.694469 3.935371 3.936374 3.694949 3.830630 22 H 4.756757 4.847950 4.848865 4.757164 4.888405 23 H 3.741429 4.300314 4.301435 3.742042 3.608097 6 7 8 9 10 6 H 0.000000 7 C 3.898332 0.000000 8 H 4.832295 1.081415 0.000000 9 C 3.427921 1.383401 2.212164 0.000000 10 H 4.079119 2.212388 2.692450 1.081387 0.000000 11 H 2.458037 3.751480 4.485014 2.703386 2.635451 12 H 4.268885 2.702507 2.635684 3.750968 4.484737 13 C 3.491967 3.201664 3.450474 2.845648 2.777170 14 H 4.289256 3.332490 3.431700 2.804748 2.339080 15 H 3.867374 4.280189 4.499902 3.894604 3.756328 16 C 4.008977 2.845667 2.777712 3.202287 3.451154 17 H 4.923211 2.805970 2.340574 3.334480 3.434073 18 H 4.541242 3.894566 3.757327 4.280563 4.500522 19 O 3.223091 2.259472 3.257531 1.392805 2.109918 20 O 4.011310 1.392849 2.109911 2.259523 3.257784 21 C 3.831572 2.244513 3.161808 2.244450 3.161926 22 H 4.889232 2.863361 3.563304 2.863204 3.563485 23 H 3.609341 3.089140 4.046308 3.089156 4.046382 11 12 13 14 15 11 H 0.000000 12 H 4.890673 0.000000 13 C 2.218824 3.541337 0.000000 14 H 2.505148 4.211023 1.098337 0.000000 15 H 2.585854 4.223803 1.098725 1.746784 0.000000 16 C 3.541379 2.218823 1.557667 2.203824 2.181353 17 H 4.211977 2.504901 2.203809 2.343561 2.896816 18 H 4.222916 2.586062 2.181358 2.897703 2.279767 19 O 3.069983 4.539379 3.946720 4.024452 4.898793 20 O 4.540468 3.068601 4.374814 4.642648 5.404969 21 C 4.312624 4.311312 4.822149 5.003815 5.825838 22 H 5.128552 5.127358 5.638565 5.652146 6.680484 23 H 4.651380 4.649819 5.375355 5.718840 6.290877 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098722 1.746835 0.000000 19 O 4.375085 4.644296 5.404716 0.000000 20 O 3.946590 4.025275 4.898347 2.288100 0.000000 21 C 4.822203 5.005099 5.825396 1.420452 1.420572 22 H 5.638742 5.653654 6.680341 2.074906 2.075066 23 H 5.375217 5.719801 6.289985 2.062471 2.062492 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093566 1.806975 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 -0.813381 0.705315 1.466953 2 6 0 -1.102263 1.366311 0.287223 3 6 0 -1.103378 -1.366464 0.286710 4 6 0 -0.813914 -0.706113 1.466610 5 1 0 -0.369863 1.244571 2.300156 6 1 0 -0.370919 -1.246113 2.299616 7 6 0 0.755738 0.691709 -0.889817 8 1 0 0.450746 1.346133 -1.694905 9 6 0 0.755831 -0.691692 -0.890007 10 1 0 0.450363 -1.346317 -1.694713 11 1 0 -0.964813 -2.445434 0.237854 12 1 0 -0.963177 2.445238 0.238905 13 6 0 -2.082660 -0.778339 -0.707868 14 1 0 -1.882035 -1.170678 -1.713931 15 1 0 -3.087893 -1.139560 -0.450526 16 6 0 -2.082694 0.779328 -0.706929 17 1 0 -1.883339 1.172882 -1.712746 18 1 0 -3.087579 1.140204 -0.447768 19 8 0 1.797104 -1.144064 -0.083151 20 8 0 1.797171 1.144037 -0.083067 21 6 0 2.587406 -0.000122 0.207544 22 1 0 3.494655 -0.000196 -0.422445 23 1 0 2.855540 -0.000113 1.267729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533965 0.9990934 0.9274706 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1516272606 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 0.000042 0.000144 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490586513 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0093 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 0.000007624 0.000003703 -0.000011544 2 6 -0.000010863 0.000002413 0.000009612 3 6 0.000010665 0.000002657 -0.000007980 4 6 -0.000011627 -0.000004784 0.000002915 5 1 -0.000001211 0.000001238 -0.000000009 6 1 -0.000001984 0.000000464 -0.000000496 7 6 -0.000026300 0.000002261 -0.000028722 8 1 -0.000008130 0.000005042 0.000007089 9 6 -0.000007943 0.000000837 0.000011391 10 1 0.000010545 0.000004443 -0.000010729 11 1 -0.000002057 -0.000000105 0.000002231 12 1 0.000004263 -0.000000316 -0.000001836 13 6 -0.000005869 0.000002705 -0.000006606 14 1 -0.000002011 0.000001202 0.000004932 15 1 0.000001068 0.000000148 0.000001342 16 6 0.000005354 -0.000003056 0.000000706 17 1 -0.000000757 -0.000002871 -0.000002250 18 1 -0.000001174 -0.000000216 -0.000003461 19 8 -0.000013836 -0.000036148 0.000001966 20 8 0.000036975 -0.000030633 0.000002361 21 6 0.000016158 0.000047835 0.000026251 22 1 -0.000004434 0.000008703 -0.000000827 23 1 0.000005544 -0.000005521 0.000003664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047835 RMS 0.000012230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039946 RMS 0.000005146 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03271 0.00036 0.00265 0.00304 0.00384 Eigenvalues --- 0.00609 0.00842 0.01370 0.01407 0.01537 Eigenvalues --- 0.01607 0.01800 0.02080 0.02134 0.02772 Eigenvalues --- 0.03065 0.03301 0.03586 0.03771 0.03888 Eigenvalues --- 0.04223 0.04378 0.04518 0.05572 0.05746 Eigenvalues --- 0.06017 0.06379 0.07055 0.07748 0.07960 Eigenvalues --- 0.09192 0.09473 0.10302 0.10932 0.11250 Eigenvalues --- 0.11710 0.11937 0.12843 0.14901 0.17417 Eigenvalues --- 0.22136 0.22793 0.23209 0.25234 0.25902 Eigenvalues --- 0.28090 0.28235 0.29051 0.30066 0.30399 Eigenvalues --- 0.30808 0.32767 0.33808 0.34966 0.35294 Eigenvalues --- 0.35947 0.36115 0.36248 0.36665 0.38118 Eigenvalues --- 0.41660 0.44030 0.46219 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.53347 0.52639 0.16616 -0.16539 -0.14705 D74 D3 D33 D6 D20 1 0.14261 -0.13286 0.13070 -0.12614 0.12560 RFO step: Lambda0=4.366818018D-11 Lambda=-5.49644755D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025687 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 -0.00001 0.00000 -0.00004 -0.00004 2.61306 R2 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34747 0.00000 0.00000 0.00077 0.00077 4.34824 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86225 R7 2.61303 0.00000 0.00000 0.00002 0.00002 2.61305 R8 4.34910 0.00000 0.00000 -0.00073 -0.00073 4.34837 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86222 0.00000 0.00000 0.00001 0.00001 2.86222 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63210 0.00003 0.00000 0.00004 0.00004 2.63215 R15 4.42304 0.00000 0.00000 -0.00072 -0.00072 4.42232 R16 2.04352 0.00000 0.00000 0.00003 0.00003 2.04356 R17 2.63202 0.00002 0.00000 0.00008 0.00008 2.63210 R18 4.42022 0.00001 0.00000 0.00105 0.00105 4.42127 R19 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94356 R22 2.07552 0.00000 0.00000 0.00001 0.00001 2.07552 R23 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68426 0.00004 0.00000 0.00019 0.00019 2.68445 R25 2.68449 -0.00002 0.00000 -0.00015 -0.00015 2.68434 R26 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R27 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A1 2.06886 0.00000 0.00000 0.00006 0.00006 2.06892 A2 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09669 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A4 1.69875 0.00000 0.00000 -0.00020 -0.00020 1.69854 A5 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A6 2.10593 0.00000 0.00000 0.00010 0.00010 2.10603 A7 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A8 1.64419 0.00000 0.00000 -0.00021 -0.00021 1.64398 A9 2.02365 0.00000 0.00000 0.00003 0.00003 2.02369 A10 1.69830 0.00000 0.00000 0.00016 0.00016 1.69846 A11 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07694 A12 2.10625 0.00000 0.00000 -0.00012 -0.00012 2.10613 A13 1.73633 0.00000 0.00000 -0.00004 -0.00004 1.73628 A14 1.64359 0.00000 0.00000 0.00025 0.00025 1.64383 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06900 0.00000 0.00000 -0.00005 -0.00005 2.06895 A17 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09664 0.00000 0.00000 0.00002 0.00002 2.09667 A19 1.54646 0.00000 0.00000 -0.00035 -0.00035 1.54611 A20 1.86853 0.00000 0.00000 -0.00015 -0.00015 1.86838 A21 1.78472 0.00000 0.00000 0.00008 0.00008 1.78479 A22 2.22065 0.00000 0.00000 0.00023 0.00023 2.22088 A23 2.03259 0.00000 0.00000 0.00006 0.00006 2.03265 A24 1.90157 -0.00001 0.00000 -0.00004 -0.00004 1.90154 A25 1.81536 0.00000 0.00000 0.00010 0.00010 1.81546 A26 1.86823 0.00000 0.00000 0.00016 0.00016 1.86839 A27 1.54558 0.00000 0.00000 0.00038 0.00038 1.54597 A28 1.78496 0.00000 0.00000 -0.00013 -0.00013 1.78483 A29 2.22111 0.00000 0.00000 -0.00023 -0.00023 2.22089 A30 1.90156 0.00000 0.00000 0.00001 0.00001 1.90157 A31 2.03270 0.00000 0.00000 -0.00003 -0.00003 2.03267 A32 1.81556 0.00000 0.00000 -0.00017 -0.00017 1.81539 A33 1.92269 0.00000 0.00000 0.00001 0.00001 1.92270 A34 1.88607 0.00000 0.00000 -0.00006 -0.00006 1.88601 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83819 0.00000 0.00000 0.00004 0.00004 1.83823 A37 1.93667 0.00000 0.00000 0.00000 0.00000 1.93668 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.77362 0.00000 0.00000 -0.00028 -0.00028 1.77334 A40 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.88590 0.00000 0.00000 0.00004 0.00004 1.88594 A43 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A44 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A45 1.83830 0.00000 0.00000 -0.00003 -0.00003 1.83827 A46 1.77272 0.00000 0.00000 0.00025 0.00025 1.77297 A47 1.84724 0.00000 0.00000 -0.00007 -0.00007 1.84717 A48 1.84716 0.00002 0.00000 0.00005 0.00005 1.84721 A49 1.87263 -0.00001 0.00000 -0.00004 -0.00004 1.87259 A50 1.91795 0.00001 0.00000 0.00001 0.00001 1.91796 A51 1.91222 0.00000 0.00000 -0.00006 -0.00006 1.91216 A52 1.91802 -0.00001 0.00000 -0.00008 -0.00008 1.91795 A53 1.91210 0.00001 0.00000 0.00014 0.00014 1.91224 A54 1.93003 0.00000 0.00000 0.00003 0.00003 1.93006 D1 -1.15241 0.00000 0.00000 0.00004 0.00004 -1.15236 D2 -2.98742 0.00000 0.00000 0.00013 0.00013 -2.98729 D3 0.58132 0.00000 0.00000 -0.00030 -0.00030 0.58102 D4 1.73952 0.00000 0.00000 0.00016 0.00016 1.73968 D5 -0.09549 0.00000 0.00000 0.00025 0.00025 -0.09525 D6 -2.80994 0.00000 0.00000 -0.00019 -0.00019 -2.81012 D7 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D8 2.89302 0.00000 0.00000 0.00002 0.00002 2.89303 D9 -2.89297 0.00000 0.00000 0.00003 0.00003 -2.89295 D10 0.00014 0.00000 0.00000 -0.00010 -0.00010 0.00004 D11 -3.04025 0.00000 0.00000 0.00025 0.00025 -3.04000 D12 0.99619 0.00000 0.00000 0.00017 0.00017 0.99636 D13 -1.00179 0.00000 0.00000 0.00024 0.00024 -1.00156 D14 -0.92607 0.00000 0.00000 0.00023 0.00023 -0.92584 D15 3.11037 0.00000 0.00000 0.00015 0.00015 3.11052 D16 1.11239 0.00000 0.00000 0.00021 0.00021 1.11260 D17 1.11942 0.00000 0.00000 0.00022 0.00022 1.11964 D18 -1.12732 0.00000 0.00000 0.00014 0.00014 -1.12719 D19 -3.12531 0.00001 0.00000 0.00021 0.00021 -3.12510 D20 -0.55143 0.00000 0.00000 0.00064 0.00064 -0.55078 D21 -2.72639 0.00000 0.00000 0.00065 0.00065 -2.72574 D22 1.55710 0.00000 0.00000 0.00067 0.00067 1.55776 D23 1.21290 0.00000 0.00000 0.00029 0.00029 1.21320 D24 -0.96206 0.00000 0.00000 0.00030 0.00030 -0.96176 D25 -2.96176 0.00000 0.00000 0.00032 0.00032 -2.96144 D26 3.00491 0.00000 0.00000 0.00023 0.00023 3.00514 D27 0.82995 0.00000 0.00000 0.00023 0.00023 0.83018 D28 -1.16975 0.00000 0.00000 0.00025 0.00025 -1.16950 D29 1.15224 0.00000 0.00000 0.00006 0.00006 1.15231 D30 -1.73993 0.00000 0.00000 0.00019 0.00019 -1.73974 D31 2.98711 0.00000 0.00000 0.00010 0.00010 2.98721 D32 0.09493 0.00000 0.00000 0.00023 0.00023 0.09516 D33 -0.58057 0.00000 0.00000 -0.00030 -0.00030 -0.58087 D34 2.81044 0.00000 0.00000 -0.00018 -0.00018 2.81027 D35 -0.99681 0.00000 0.00000 0.00016 0.00016 -0.99665 D36 3.03953 0.00000 0.00000 0.00022 0.00022 3.03975 D37 1.00115 0.00000 0.00000 0.00017 0.00017 1.00132 D38 -3.11094 0.00000 0.00000 0.00016 0.00016 -3.11079 D39 0.92539 0.00000 0.00000 0.00022 0.00022 0.92562 D40 -1.11299 0.00000 0.00000 0.00017 0.00017 -1.11281 D41 1.12684 0.00000 0.00000 0.00011 0.00011 1.12696 D42 -1.12000 0.00000 0.00000 0.00018 0.00018 -1.11983 D43 3.12480 0.00000 0.00000 0.00013 0.00013 3.12493 D44 2.72441 0.00000 0.00000 0.00065 0.00065 2.72507 D45 -1.55913 0.00000 0.00000 0.00068 0.00068 -1.55846 D46 0.54950 0.00000 0.00000 0.00064 0.00064 0.55014 D47 0.96093 0.00000 0.00000 0.00033 0.00033 0.96126 D48 2.96057 0.00000 0.00000 0.00035 0.00035 2.96092 D49 -1.21399 0.00000 0.00000 0.00032 0.00032 -1.21367 D50 -0.83088 0.00000 0.00000 0.00025 0.00025 -0.83063 D51 1.16876 0.00000 0.00000 0.00027 0.00027 1.16903 D52 -3.00580 0.00000 0.00000 0.00024 0.00024 -3.00556 D53 -0.64706 0.00000 0.00000 -0.00034 -0.00034 -0.64741 D54 1.28138 0.00000 0.00000 -0.00076 -0.00076 1.28062 D55 -2.44490 0.00000 0.00000 -0.00026 -0.00026 -2.44515 D56 0.00037 0.00000 0.00000 -0.00020 -0.00020 0.00017 D57 1.77258 0.00000 0.00000 0.00034 0.00034 1.77292 D58 -1.91765 0.00000 0.00000 -0.00013 -0.00013 -1.91778 D59 -1.77305 0.00000 0.00000 0.00029 0.00029 -1.77276 D60 -0.00084 0.00000 0.00000 0.00083 0.00083 -0.00001 D61 2.59212 0.00000 0.00000 0.00036 0.00036 2.59248 D62 1.91826 0.00000 0.00000 -0.00020 -0.00020 1.91805 D63 -2.59272 0.00000 0.00000 0.00034 0.00034 -2.59239 D64 0.00024 0.00000 0.00000 -0.00013 -0.00013 0.00011 D65 2.16054 0.00000 0.00000 0.00012 0.00012 2.16066 D66 -2.47146 0.00000 0.00000 -0.00022 -0.00022 -2.47168 D67 0.18693 0.00000 0.00000 0.00028 0.00028 0.18721 D68 0.34041 0.00000 0.00000 0.00072 0.00072 0.34113 D69 0.64812 0.00000 0.00000 -0.00036 -0.00036 0.64776 D70 -1.27935 0.00000 0.00000 -0.00081 -0.00081 -1.28017 D71 2.44579 0.00000 0.00000 -0.00032 -0.00032 2.44547 D72 -2.16071 0.00000 0.00000 -0.00015 -0.00015 -2.16086 D73 -0.18733 0.00000 0.00000 -0.00004 -0.00004 -0.18737 D74 2.47214 0.00000 0.00000 -0.00052 -0.00052 2.47162 D75 -0.34259 0.00000 0.00000 0.00073 0.00073 -0.34185 D76 -0.61935 0.00000 0.00000 -0.00024 -0.00024 -0.61959 D77 -2.64918 0.00000 0.00000 -0.00019 -0.00019 -2.64938 D78 1.57412 0.00000 0.00000 -0.00022 -0.00022 1.57389 D79 0.00117 0.00000 0.00000 -0.00075 -0.00075 0.00041 D80 2.16850 0.00000 0.00000 -0.00076 -0.00076 2.16774 D81 -2.09606 0.00000 0.00000 -0.00081 -0.00081 -2.09687 D82 -2.16609 0.00000 0.00000 -0.00077 -0.00077 -2.16686 D83 0.00124 0.00000 0.00000 -0.00077 -0.00077 0.00047 D84 2.01987 0.00000 0.00000 -0.00082 -0.00082 2.01904 D85 2.09861 0.00000 0.00000 -0.00082 -0.00082 2.09778 D86 -2.01725 0.00000 0.00000 -0.00083 -0.00083 -2.01807 D87 0.00138 0.00000 0.00000 -0.00088 -0.00088 0.00050 D88 0.62025 0.00000 0.00000 -0.00024 -0.00024 0.62002 D89 -1.57326 0.00000 0.00000 -0.00024 -0.00024 -1.57350 D90 2.64997 0.00000 0.00000 -0.00020 -0.00020 2.64976 D91 0.30146 0.00000 0.00000 0.00020 0.00020 0.30166 D92 -1.78333 0.00001 0.00000 0.00031 0.00031 -1.78302 D93 2.37596 0.00000 0.00000 0.00031 0.00031 2.37627 D94 -0.30130 0.00000 0.00000 -0.00030 -0.00030 -0.30160 D95 1.78344 0.00000 0.00000 -0.00035 -0.00035 1.78309 D96 -2.37588 0.00000 0.00000 -0.00028 -0.00028 -2.37616 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.746046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3006 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3014 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3928 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3406 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R17 R(9,19) 1.3928 -DE/DX = 0.0 ! ! R18 R(10,14) 2.3391 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4206 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5371 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1335 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3311 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9991 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6607 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4787 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.205 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9467 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3052 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.002 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6791 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4843 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1705 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9484 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5449 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7623 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1287 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6059 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.059 -DE/DX = 0.0 ! ! A21 A(2,7,20) 102.2568 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.234 -DE/DX = 0.0 ! ! A23 A(8,7,20) 116.459 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9522 -DE/DX = 0.0 ! ! A25 A(7,8,17) 104.0122 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.0419 -DE/DX = 0.0 ! ! A27 A(3,9,10) 88.5555 -DE/DX = 0.0 ! ! A28 A(3,9,19) 102.2706 -DE/DX = 0.0 ! ! A29 A(7,9,10) 127.2605 -DE/DX = 0.0 ! ! A30 A(7,9,19) 108.9512 -DE/DX = 0.0 ! ! A31 A(10,9,19) 116.4651 -DE/DX = 0.0 ! ! A32 A(9,10,14) 104.024 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.1621 -DE/DX = 0.0 ! ! A34 A(3,13,15) 108.0639 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.825 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.3207 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.9632 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.184 -DE/DX = 0.0 ! ! A39 A(10,14,13) 101.6211 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.8252 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.1652 -DE/DX = 0.0 ! ! A42 A(2,16,18) 108.054 -DE/DX = 0.0 ! ! A43 A(13,16,17) 110.9632 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.1846 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.3269 -DE/DX = 0.0 ! ! A46 A(8,17,16) 101.5691 -DE/DX = 0.0 ! ! A47 A(9,19,21) 105.8391 -DE/DX = 0.0 ! ! A48 A(7,20,21) 105.8345 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2937 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.8903 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.5621 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.8947 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.5553 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5828 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0281 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1665 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.3074 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6671 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4713 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.9974 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0055 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7577 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7551 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.008 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1934 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0776 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -57.3985 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0596 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2113 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 63.7353 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1381 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5909 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -179.067 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5945 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.2106 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2151 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.4942 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.1219 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6962 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1686 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5525 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0219 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0186 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6909 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1485 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4391 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2641 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0264 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.1129 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1523 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 57.3616 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.244 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0212 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -63.7695 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5633 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1715 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 179.0378 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.0974 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.3316 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.4838 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0571 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6281 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5565 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6061 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9648 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2197 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -37.074 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 73.4177 -DE/DX = 0.0 ! ! D55 D(20,7,8,17) -140.0822 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) 0.0211 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 101.5611 -DE/DX = 0.0 ! ! D58 D(2,7,9,19) -109.8731 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -101.5883 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) -0.0484 -DE/DX = 0.0 ! ! D61 D(8,7,9,19) 148.5175 -DE/DX = 0.0 ! ! D62 D(20,7,9,3) 109.908 -DE/DX = 0.0 ! ! D63 D(20,7,9,10) -148.552 -DE/DX = 0.0 ! ! D64 D(20,7,9,19) 0.0138 -DE/DX = 0.0 ! ! D65 D(2,7,20,21) 123.7897 -DE/DX = 0.0 ! ! D66 D(8,7,20,21) -141.6039 -DE/DX = 0.0 ! ! D67 D(9,7,20,21) 10.7103 -DE/DX = 0.0 ! ! D68 D(7,8,17,16) 19.504 -DE/DX = 0.0 ! ! D69 D(3,9,10,14) 37.1346 -DE/DX = 0.0 ! ! D70 D(7,9,10,14) -73.3016 -DE/DX = 0.0 ! ! D71 D(19,9,10,14) 140.1334 -DE/DX = 0.0 ! ! D72 D(3,9,19,21) -123.7995 -DE/DX = 0.0 ! ! D73 D(7,9,19,21) -10.7333 -DE/DX = 0.0 ! ! D74 D(10,9,19,21) 141.6432 -DE/DX = 0.0 ! ! D75 D(9,10,14,13) -19.6287 -DE/DX = 0.0 ! ! D76 D(3,13,14,10) -35.4862 -DE/DX = 0.0 ! ! D77 D(15,13,14,10) -151.787 -DE/DX = 0.0 ! ! D78 D(16,13,14,10) 90.1903 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) 0.067 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 124.2458 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -120.0955 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.1076 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) 0.0712 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.7299 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 120.2415 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.5797 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) 0.079 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 35.5379 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -90.1411 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 151.8318 -DE/DX = 0.0 ! ! D91 D(9,19,21,20) 17.2724 -DE/DX = 0.0 ! ! D92 D(9,19,21,22) -102.1774 -DE/DX = 0.0 ! ! D93 D(9,19,21,23) 136.1324 -DE/DX = 0.0 ! ! D94 D(7,20,21,19) -17.2635 -DE/DX = 0.0 ! ! D95 D(7,20,21,22) 102.1834 -DE/DX = 0.0 ! ! D96 D(7,20,21,23) -136.1279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765719 0.665464 1.554322 2 6 0 -1.082340 1.370084 0.407417 3 6 0 -1.127485 -1.360799 0.316288 4 6 0 -0.788996 -0.744985 1.507177 5 1 0 -0.286566 1.169631 2.389762 6 1 0 -0.327753 -1.319324 2.306636 7 6 0 0.725071 0.707713 -0.852427 8 1 0 0.404496 1.393387 -1.624787 9 6 0 0.702877 -0.674742 -0.898510 10 1 0 0.360755 -1.297232 -1.713897 11 1 0 -1.007988 -2.439468 0.227092 12 1 0 -0.927550 2.447818 0.390322 13 6 0 -2.129167 -0.724878 -0.625151 14 1 0 -1.967892 -1.086071 -1.649784 15 1 0 -3.131134 -1.079441 -0.346682 16 6 0 -2.104083 0.831698 -0.572540 17 1 0 -1.931411 1.255875 -1.570817 18 1 0 -3.094013 1.198676 -0.268312 19 8 0 1.762557 -1.169608 -0.142141 20 8 0 1.799478 1.116932 -0.066158 21 6 0 2.580263 -0.048094 0.159927 22 1 0 3.466308 -0.040558 -0.499509 23 1 0 2.882887 -0.087820 1.210036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382798 0.000000 3 C 2.401946 2.732776 0.000000 4 C 1.411429 2.401882 1.382757 0.000000 5 H 1.087075 2.145490 3.377797 2.167291 0.000000 6 H 2.167296 3.377773 2.145408 1.087081 2.490684 7 C 2.831374 2.300582 3.012740 3.157603 3.427618 8 H 3.464969 2.518150 3.701389 3.975708 4.079734 9 C 3.157422 3.012268 2.301442 2.831598 3.897877 10 H 3.975220 3.700955 2.518046 3.464422 4.831610 11 H 3.385386 3.814542 1.088927 2.134912 4.268863 12 H 2.134918 1.088928 3.814580 3.385344 2.458126 13 C 2.922695 2.559474 1.514619 2.518588 4.009245 14 H 3.844397 3.324000 2.155737 3.387114 4.922701 15 H 3.500528 3.281218 2.129155 3.005705 4.542909 16 C 2.518411 1.514640 2.559454 2.922432 3.491819 17 H 3.387317 2.155777 3.324823 3.844815 4.289421 18 H 3.004541 2.129042 3.280229 3.499041 3.866259 19 O 3.554947 3.852984 2.932414 3.067730 4.010171 20 O 3.067575 2.931422 3.853899 3.555604 3.222716 21 C 3.694469 3.935371 3.936374 3.694949 3.830630 22 H 4.756757 4.847950 4.848865 4.757164 4.888405 23 H 3.741429 4.300314 4.301435 3.742042 3.608097 6 7 8 9 10 6 H 0.000000 7 C 3.898332 0.000000 8 H 4.832295 1.081415 0.000000 9 C 3.427921 1.383401 2.212164 0.000000 10 H 4.079119 2.212388 2.692450 1.081387 0.000000 11 H 2.458037 3.751480 4.485014 2.703386 2.635451 12 H 4.268885 2.702507 2.635684 3.750968 4.484737 13 C 3.491967 3.201664 3.450474 2.845648 2.777170 14 H 4.289256 3.332490 3.431700 2.804748 2.339080 15 H 3.867374 4.280189 4.499902 3.894604 3.756328 16 C 4.008977 2.845667 2.777712 3.202287 3.451154 17 H 4.923211 2.805970 2.340574 3.334480 3.434073 18 H 4.541242 3.894566 3.757327 4.280563 4.500522 19 O 3.223091 2.259472 3.257531 1.392805 2.109918 20 O 4.011310 1.392849 2.109911 2.259523 3.257784 21 C 3.831572 2.244513 3.161808 2.244450 3.161926 22 H 4.889232 2.863361 3.563304 2.863204 3.563485 23 H 3.609341 3.089140 4.046308 3.089156 4.046382 11 12 13 14 15 11 H 0.000000 12 H 4.890673 0.000000 13 C 2.218824 3.541337 0.000000 14 H 2.505148 4.211023 1.098337 0.000000 15 H 2.585854 4.223803 1.098725 1.746784 0.000000 16 C 3.541379 2.218823 1.557667 2.203824 2.181353 17 H 4.211977 2.504901 2.203809 2.343561 2.896816 18 H 4.222916 2.586062 2.181358 2.897703 2.279767 19 O 3.069983 4.539379 3.946720 4.024452 4.898793 20 O 4.540468 3.068601 4.374814 4.642648 5.404969 21 C 4.312624 4.311312 4.822149 5.003815 5.825838 22 H 5.128552 5.127358 5.638565 5.652146 6.680484 23 H 4.651380 4.649819 5.375355 5.718840 6.290877 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098722 1.746835 0.000000 19 O 4.375085 4.644296 5.404716 0.000000 20 O 3.946590 4.025275 4.898347 2.288100 0.000000 21 C 4.822203 5.005099 5.825396 1.420452 1.420572 22 H 5.638742 5.653654 6.680341 2.074906 2.075066 23 H 5.375217 5.719801 6.289985 2.062471 2.062492 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093566 1.806975 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 -0.813381 0.705315 1.466953 2 6 0 -1.102263 1.366311 0.287223 3 6 0 -1.103378 -1.366464 0.286710 4 6 0 -0.813914 -0.706113 1.466610 5 1 0 -0.369863 1.244571 2.300156 6 1 0 -0.370919 -1.246113 2.299616 7 6 0 0.755738 0.691709 -0.889817 8 1 0 0.450746 1.346133 -1.694905 9 6 0 0.755831 -0.691692 -0.890007 10 1 0 0.450363 -1.346317 -1.694713 11 1 0 -0.964813 -2.445434 0.237854 12 1 0 -0.963177 2.445238 0.238905 13 6 0 -2.082660 -0.778339 -0.707868 14 1 0 -1.882035 -1.170678 -1.713931 15 1 0 -3.087893 -1.139560 -0.450526 16 6 0 -2.082694 0.779328 -0.706929 17 1 0 -1.883339 1.172882 -1.712746 18 1 0 -3.087579 1.140204 -0.447768 19 8 0 1.797104 -1.144064 -0.083151 20 8 0 1.797171 1.144037 -0.083067 21 6 0 2.587406 -0.000122 0.207544 22 1 0 3.494655 -0.000196 -0.422445 23 1 0 2.855540 -0.000113 1.267729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533965 0.9990934 0.9274706 ********************************************************************** 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10213 -1.00642 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43988 -0.40847 -0.39751 Alpha occ. eigenvalues -- -0.38849 -0.37953 -0.36269 -0.35122 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10932 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54683 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72547 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85911 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12045 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14810 1.19963 1.20299 1.25153 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56386 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67987 1.73241 1.74689 Alpha virt. eigenvalues -- 1.75981 1.79216 1.85800 1.87091 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96315 1.98889 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02326 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11356 2.18126 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45991 2.46407 Alpha virt. eigenvalues -- 2.48235 2.51090 2.55043 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67412 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88871 2.89677 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01192 4.12437 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36076 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00003 -0.00001 -0.00015 -0.00014 2 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00033 3 2PX -0.00001 0.00007 -0.00004 -0.00009 -0.00005 4 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00066 -0.00071 0.00056 0.00021 0.00042 7 3PX 0.00005 -0.00008 0.00004 0.00015 0.00041 8 3PY -0.00019 0.00021 0.00012 -0.00017 -0.00110 9 3PZ -0.00018 0.00028 -0.00013 -0.00011 0.00054 10 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 11 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00001 0.00004 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00000 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00002 -0.00013 0.00008 -0.00039 -0.00094 18 2PX 0.00001 0.00005 0.00004 -0.00006 -0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00028 0.00100 -0.00054 0.00141 0.00419 22 3PX -0.00006 -0.00013 -0.00018 0.00077 0.00117 23 3PY 0.00014 -0.00040 0.00038 -0.00027 -0.00134 24 3PZ -0.00008 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 32 2S -0.00014 0.00000 0.00008 -0.00040 0.00093 33 2PX 0.00005 0.00001 0.00004 -0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00103 -0.00016 -0.00054 0.00145 -0.00417 37 3PX -0.00012 -0.00008 -0.00018 0.00078 -0.00116 38 3PY 0.00041 -0.00009 -0.00037 0.00028 -0.00133 39 3PZ -0.00030 -0.00011 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 0.00000 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 -0.00001 -0.00002 -0.00009 0.00009 45 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 47 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 48 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 50 2PZ -0.00003 0.00000 -0.00004 0.00014 -0.00014 51 3S -0.00079 0.00057 0.00055 0.00021 -0.00042 52 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 53 3PY -0.00023 0.00017 -0.00012 0.00019 -0.00110 54 3PZ 0.00030 -0.00015 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 -0.00002 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 -0.00001 0.00000 -0.00014 0.00013 58 4XY -0.00001 0.00002 -0.00001 0.00004 -0.00008 59 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 60 4YZ 0.00001 -0.00001 0.00000 0.00004 0.00001 61 5 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 62 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 64 2S -0.00005 0.00002 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00001 0.00000 -0.00012 0.69812 0.70626 66 2S 0.00005 0.00029 -0.00037 0.03440 0.03581 67 2PX -0.00007 0.00025 0.00006 0.00042 0.00033 68 2PY 0.00002 0.00015 0.00013 0.00028 -0.00006 69 2PZ -0.00004 0.00022 0.00003 0.00052 0.00062 70 3S 0.00035 -0.00206 0.00100 -0.00717 -0.01895 71 3PX 0.00055 -0.00099 0.00084 0.00004 0.00002 72 3PY 0.00002 -0.00068 -0.00051 -0.00058 0.00447 73 3PZ 0.00048 -0.00092 0.00071 -0.00059 -0.00249 74 4XX -0.00003 0.00010 0.00012 -0.00635 -0.00615 75 4YY -0.00012 0.00009 -0.00003 -0.00639 -0.00593 76 4ZZ -0.00005 0.00004 -0.00006 -0.00631 -0.00611 77 4XY 0.00002 0.00007 -0.00004 0.00009 -0.00004 78 4XZ -0.00002 0.00007 0.00017 0.00019 0.00021 79 4YZ 0.00003 0.00007 0.00001 -0.00008 -0.00001 80 8 H 1S 0.00006 0.00009 0.00006 -0.00027 -0.00008 81 2S 0.00010 0.00001 0.00031 0.00162 0.00090 82 9 C 1S 0.00001 -0.00001 -0.00012 0.70592 -0.69846 83 2S 0.00028 0.00008 -0.00037 0.03480 -0.03543 84 2PX 0.00026 -0.00004 0.00006 0.00042 -0.00032 85 2PY -0.00015 -0.00003 -0.00013 -0.00028 -0.00007 86 2PZ 0.00022 -0.00001 0.00003 0.00053 -0.00061 87 3S -0.00209 0.00010 0.00100 -0.00737 0.01886 88 3PX -0.00104 0.00043 0.00084 0.00005 -0.00002 89 3PY 0.00068 0.00006 0.00051 0.00053 0.00447 90 3PZ -0.00097 0.00037 0.00071 -0.00061 0.00249 91 4XX 0.00010 -0.00002 0.00012 -0.00641 0.00607 92 4YY 0.00010 -0.00010 -0.00003 -0.00646 0.00586 93 4ZZ 0.00005 -0.00005 -0.00006 -0.00638 0.00604 94 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00004 95 4XZ 0.00007 -0.00001 0.00017 0.00020 -0.00020 96 4YZ -0.00007 -0.00003 -0.00001 0.00008 -0.00001 97 10 H 1S 0.00009 0.00007 0.00006 -0.00027 0.00008 98 2S 0.00000 0.00010 0.00031 0.00163 -0.00088 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 103 13 C 1S 0.00002 0.00000 -0.00002 -0.00007 0.00005 104 2S 0.00013 -0.00002 -0.00005 -0.00009 0.00007 105 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 107 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 108 3S -0.00094 0.00019 0.00003 0.00021 0.00052 109 3PX -0.00045 0.00014 0.00022 0.00031 -0.00031 110 3PY -0.00007 0.00015 0.00017 -0.00004 0.00019 111 3PZ -0.00017 0.00000 0.00006 -0.00029 0.00051 112 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 113 4YY 0.00003 0.00000 -0.00003 -0.00005 0.00004 114 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 116 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 117 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 118 14 H 1S 0.00007 -0.00002 -0.00002 -0.00003 0.00004 119 2S -0.00002 0.00001 0.00007 -0.00037 0.00026 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 121 2S -0.00009 0.00005 0.00011 0.00032 -0.00036 122 16 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 123 2S -0.00004 0.00013 -0.00005 -0.00009 -0.00007 124 2PX -0.00002 0.00001 -0.00004 -0.00012 -0.00014 125 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 126 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 127 3S 0.00030 -0.00091 0.00003 0.00021 -0.00051 128 3PX 0.00019 -0.00043 0.00022 0.00030 0.00031 129 3PY -0.00016 0.00005 -0.00017 0.00004 0.00019 130 3PZ 0.00002 -0.00017 0.00006 -0.00028 -0.00052 131 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 132 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 133 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 134 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 135 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 136 4YZ 0.00000 0.00000 -0.00002 0.00002 0.00005 137 17 H 1S -0.00002 0.00006 -0.00002 -0.00003 -0.00004 138 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 139 18 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 140 2S 0.00006 -0.00008 0.00011 0.00031 0.00036 141 19 O 1S 0.99096 0.05881 -0.00006 -0.00003 0.00013 142 2S 0.02570 0.00160 0.00005 0.00011 0.00031 143 2PX -0.00013 0.00001 -0.00010 0.00010 -0.00007 144 2PY 0.00088 0.00003 0.00000 0.00004 0.00003 145 2PZ -0.00031 -0.00002 -0.00005 0.00003 -0.00003 146 3S 0.01315 0.00052 0.00094 -0.00007 -0.00324 147 3PX -0.00031 0.00004 0.00058 -0.00043 0.00052 148 3PY 0.00038 0.00011 -0.00045 -0.00072 -0.00023 149 3PZ -0.00021 0.00007 0.00039 0.00015 0.00001 150 4XX -0.00821 -0.00048 -0.00014 -0.00015 0.00034 151 4YY -0.00827 -0.00053 -0.00049 -0.00001 0.00036 152 4ZZ -0.00819 -0.00044 0.00005 -0.00005 0.00033 153 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 154 4XZ -0.00003 -0.00001 -0.00017 -0.00031 0.00037 155 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 156 20 O 1S -0.05879 0.99096 -0.00006 -0.00003 -0.00013 157 2S -0.00145 0.02571 0.00005 0.00011 -0.00031 158 2PX 0.00002 -0.00012 -0.00010 0.00010 0.00007 159 2PY 0.00008 -0.00087 0.00000 -0.00004 0.00003 160 2PZ 0.00002 -0.00031 -0.00005 0.00003 0.00003 161 3S -0.00104 0.01312 0.00094 -0.00010 0.00324 162 3PX 0.00008 -0.00030 0.00058 -0.00043 -0.00052 163 3PY -0.00007 -0.00039 0.00045 0.00072 -0.00023 164 3PZ 0.00010 -0.00020 0.00039 0.00015 -0.00001 165 4XX 0.00049 -0.00821 -0.00014 -0.00014 -0.00034 166 4YY 0.00046 -0.00827 -0.00049 -0.00001 -0.00036 167 4ZZ 0.00054 -0.00818 0.00005 -0.00005 -0.00033 168 4XY -0.00001 0.00003 0.00025 -0.00003 -0.00016 169 4XZ -0.00001 -0.00003 -0.00017 -0.00030 -0.00037 170 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 171 21 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 172 2S 0.00024 0.00027 0.04865 -0.00053 0.00000 173 2PX -0.00018 -0.00020 -0.00093 -0.00014 0.00000 174 2PY -0.00033 0.00029 0.00000 0.00000 -0.00006 175 2PZ -0.00005 -0.00005 -0.00040 -0.00001 0.00000 176 3S -0.00184 -0.00207 -0.01346 0.00269 0.00001 177 3PX 0.00054 0.00061 0.00021 -0.00125 -0.00001 178 3PY 0.00088 -0.00079 0.00000 0.00000 -0.00003 179 3PZ 0.00007 0.00008 0.00041 -0.00115 -0.00001 180 4XX 0.00010 0.00011 -0.00874 0.00018 0.00000 181 4YY 0.00025 0.00028 -0.00875 0.00004 0.00000 182 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 183 4XY 0.00014 -0.00013 0.00000 0.00000 -0.00004 184 4XZ 0.00004 0.00004 0.00006 0.00017 0.00000 185 4YZ 0.00004 -0.00004 0.00000 0.00000 -0.00006 186 22 H 1S 0.00009 0.00010 -0.00010 -0.00021 0.00000 187 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 188 23 H 1S 0.00011 0.00013 -0.00017 -0.00001 0.00000 189 2S 0.00009 0.00010 0.00248 0.00023 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00164 0.00243 -0.01270 0.01362 0.68409 2 2S -0.00016 -0.00013 -0.00038 0.00035 0.03400 3 2PX 0.00008 0.00004 -0.00011 0.00008 0.00014 4 2PY 0.00005 -0.00007 0.00012 -0.00009 0.00012 5 2PZ 0.00012 0.00012 0.00004 0.00014 -0.00023 6 3S 0.00104 0.00160 -0.00931 0.00326 -0.00740 7 3PX -0.00017 -0.00024 0.00199 -0.00046 -0.00012 8 3PY 0.00016 0.00037 0.00026 0.00049 -0.00076 9 3PZ -0.00062 -0.00124 0.00504 -0.00148 0.00101 10 4XX -0.00012 -0.00010 0.00014 -0.00021 -0.00654 11 4YY -0.00005 -0.00011 0.00024 -0.00020 -0.00659 12 4ZZ -0.00008 -0.00007 0.00018 -0.00024 -0.00643 13 4XY 0.00003 0.00006 -0.00004 0.00002 0.00001 14 4XZ 0.00004 0.00002 0.00002 -0.00003 0.00010 15 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0.363410 0.566994 -0.045551 -0.000242 -0.000045 0.000005 9 C 0.511387 -0.045551 4.925792 0.363414 -0.008918 0.000946 10 H -0.045551 -0.000242 0.363414 0.566913 0.000009 -0.000045 11 H 0.000943 -0.000045 -0.008918 0.000009 0.610164 -0.000003 12 H -0.008933 0.000005 0.000946 -0.000045 -0.000003 0.610153 13 C -0.008670 0.000175 -0.016300 -0.002076 -0.053198 0.005215 14 H 0.000464 -0.000512 -0.005303 0.007926 -0.001207 -0.000165 15 H 0.000389 0.000014 0.002106 -0.000275 -0.000545 -0.000109 16 C -0.016368 -0.002058 -0.008686 0.000179 0.005215 -0.053187 17 H -0.005279 0.007903 0.000464 -0.000509 -0.000165 -0.001216 18 H 0.002108 -0.000275 0.000388 0.000014 -0.000109 -0.000540 19 O -0.040901 0.002095 0.232660 -0.034861 0.000694 -0.000014 20 O 0.232642 -0.034873 -0.040892 0.002095 -0.000014 0.000695 21 C -0.062526 0.005512 -0.062516 0.005513 -0.000073 -0.000074 22 H 0.005057 0.000722 0.005049 0.000720 0.000000 0.000000 23 H 0.005084 -0.000316 0.005089 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030126 0.000900 0.001823 -0.024793 0.003493 -0.005816 2 C -0.035081 0.001623 0.002212 0.371199 -0.037699 -0.034292 3 C 0.371281 -0.037725 -0.034287 -0.035101 0.001635 0.002198 4 C -0.024798 0.003486 -0.005794 -0.030108 0.000898 0.001832 5 H -0.000116 0.000016 -0.000002 0.005621 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000117 0.000016 -0.000002 7 C -0.008670 0.000464 0.000389 -0.016368 -0.005279 0.002108 8 H 0.000175 -0.000512 0.000014 -0.002058 0.007903 -0.000275 9 C -0.016300 -0.005303 0.002106 -0.008686 0.000464 0.000388 10 H -0.002076 0.007926 -0.000275 0.000179 -0.000509 0.000014 11 H -0.053198 -0.001207 -0.000545 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053187 -0.001216 -0.000540 13 C 5.075056 0.356899 0.368640 0.329149 -0.028747 -0.035152 14 H 0.356899 0.625294 -0.043461 -0.028740 -0.011487 0.004715 15 H 0.368640 -0.043461 0.601488 -0.035155 0.004707 -0.010678 16 C 0.329149 -0.028740 -0.035155 5.075110 0.356922 0.368639 17 H -0.028747 -0.011487 0.004707 0.356922 0.625209 -0.043439 18 H -0.035152 0.004715 -0.010678 0.368639 -0.043439 0.601465 19 O 0.000365 0.000143 -0.000024 0.000172 -0.000004 -0.000001 20 O 0.000171 -0.000004 -0.000001 0.000369 0.000142 -0.000024 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.002502 0.001625 0.002096 0.000173 -0.000027 2 C -0.000066 -0.020469 0.001063 -0.000105 0.000223 3 C -0.020427 -0.000061 0.001060 -0.000104 0.000223 4 C 0.001624 0.002488 0.002091 0.000173 -0.000026 5 H -0.000013 0.000456 0.000109 0.000002 0.000088 6 H 0.000453 -0.000013 0.000109 0.000002 0.000088 7 C -0.040901 0.232642 -0.062526 0.005057 0.005084 8 H 0.002095 -0.034873 0.005512 0.000722 -0.000316 9 C 0.232660 -0.040892 -0.062516 0.005049 0.005089 10 H -0.034861 0.002095 0.005513 0.000720 -0.000316 11 H 0.000694 -0.000014 -0.000073 0.000000 0.000003 12 H -0.000014 0.000695 -0.000074 0.000000 0.000003 13 C 0.000365 0.000171 0.000003 0.000003 -0.000003 14 H 0.000143 -0.000004 -0.000011 0.000001 -0.000001 15 H -0.000024 -0.000001 0.000000 0.000000 0.000000 16 C 0.000172 0.000369 0.000003 0.000003 -0.000003 17 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 18 H -0.000001 -0.000024 0.000000 0.000000 0.000000 19 O 8.198771 -0.046013 0.265688 -0.050475 -0.034084 20 O -0.046013 8.198935 0.265661 -0.050461 -0.034088 21 C 0.265688 0.265661 4.653407 0.344921 0.370051 22 H -0.050475 -0.050461 0.344921 0.685950 -0.067648 23 H -0.034084 -0.034088 0.370051 -0.067648 0.603085 Mulliken charges: 1 1 C -0.101623 2 C -0.147921 3 C -0.147900 4 C -0.101569 5 H 0.123296 6 H 0.123297 7 C 0.078381 8 H 0.160050 9 C 0.078442 10 H 0.160086 11 H 0.124713 12 H 0.124731 13 C -0.278315 14 H 0.127333 15 H 0.149015 16 C -0.278268 17 H 0.127352 18 H 0.149034 19 O -0.478284 20 O -0.478364 21 C 0.207922 22 H 0.126017 23 H 0.152575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021673 2 C -0.023190 3 C -0.023187 4 C 0.021728 7 C 0.238431 9 C 0.238528 13 C -0.001966 16 C -0.001883 19 O -0.478284 20 O -0.478364 21 C 0.486513 Electronic spatial extent (au): = 1485.1267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1275 Y= -0.0007 Z= -1.0840 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3030 ZZ= -62.1441 XY= -0.0010 XZ= 2.8241 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3013 ZZ= 1.8576 XY= -0.0010 XZ= 2.8241 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7698 YYY= -0.0035 ZZZ= -0.9030 XYY= -4.0787 XXY= -0.0033 XXZ= 0.4490 XZZ= 11.0202 YZZ= -0.0021 YYZ= -2.8062 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8441 YYYY= -453.5192 ZZZZ= -374.8317 XXXY= -0.0128 XXXZ= 18.8549 YYYX= 0.0049 YYYZ= -0.0001 ZZZX= 10.3940 ZZZY= -0.0098 XXYY= -281.2102 XXZZ= -255.2212 YYZZ= -134.5025 XXYZ= 0.0057 YYXZ= 1.1865 ZZXY= 0.0010 N-N= 6.491516272606D+02 E-N=-2.463410980765D+03 KE= 4.958694550286D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168172 29.026294 2 O -19.168133 29.026323 3 O -10.286021 15.888299 4 O -10.237378 15.880865 5 O -10.236770 15.892189 6 O -10.185784 15.881685 7 O -10.185614 15.887765 8 O -10.184997 15.891299 9 O -10.184982 15.885116 10 O -10.169178 15.876570 11 O -10.168688 15.886133 12 O -1.102130 2.290477 13 O -1.006423 2.783782 14 O -0.830582 1.393773 15 O -0.761103 1.732940 16 O -0.735992 1.473512 17 O -0.729957 1.511898 18 O -0.641465 1.871446 19 O -0.607858 1.697491 20 O -0.606735 1.504446 21 O -0.585295 1.405900 22 O -0.528819 1.344200 23 O -0.500675 1.235687 24 O -0.494693 0.988502 25 O -0.470843 1.372472 26 O -0.453095 1.129911 27 O -0.451447 1.557940 28 O -0.439882 1.455752 29 O -0.408473 1.373776 30 O -0.397515 1.222898 31 O -0.388485 1.335300 32 O -0.379534 1.737933 33 O -0.362688 1.577708 34 O -0.351218 2.030144 35 O -0.345826 1.372175 36 O -0.328510 2.080218 37 O -0.322522 1.474396 38 O -0.317247 1.376121 39 O -0.274652 1.485662 40 O -0.196482 1.364471 41 O -0.190513 1.731261 42 V -0.004619 1.485938 43 V 0.015435 1.609492 44 V 0.081001 0.915253 45 V 0.109316 1.687672 46 V 0.112680 1.183657 47 V 0.119649 0.934081 48 V 0.130578 1.027775 49 V 0.133833 1.168607 50 V 0.145669 1.769667 51 V 0.154514 1.476136 52 V 0.169648 1.340531 53 V 0.171652 1.165942 54 V 0.175193 1.480962 55 V 0.180023 1.674144 56 V 0.197236 1.279993 57 V 0.202998 1.210227 58 V 0.212512 2.247252 59 V 0.242898 1.377525 60 V 0.243186 1.426269 61 V 0.247898 1.298384 62 V 0.305769 1.659855 63 V 0.317429 1.461594 64 V 0.328681 1.784210 65 V 0.375850 2.420646 66 V 0.435527 1.974880 67 V 0.470782 1.836049 68 V 0.482682 1.849555 69 V 0.487319 1.723883 70 V 0.505739 1.943351 71 V 0.530410 2.088645 72 V 0.534099 2.109509 73 V 0.546828 2.682843 74 V 0.570177 2.010649 75 V 0.573648 2.105147 76 V 0.582496 1.895058 77 V 0.582922 2.331030 78 V 0.605967 2.037481 79 V 0.626453 1.941502 80 V 0.646684 2.544762 81 V 0.651718 2.585738 82 V 0.680283 2.396474 83 V 0.691778 2.207540 84 V 0.725475 2.419981 85 V 0.738151 2.502941 86 V 0.747113 2.102218 87 V 0.763063 2.595412 88 V 0.804859 2.689955 89 V 0.813030 2.493429 90 V 0.824743 2.636183 91 V 0.835676 2.550307 92 V 0.847818 2.543983 93 V 0.849120 2.717324 94 V 0.859107 2.467561 95 V 0.866608 2.758917 96 V 0.882293 2.477141 97 V 0.888054 2.763368 98 V 0.891085 2.716573 99 V 0.897247 2.421048 100 V 0.904019 2.640426 101 V 0.919501 2.645872 102 V 0.950552 2.581708 103 V 0.962274 2.723144 104 V 0.973371 2.502740 105 V 0.985610 2.701783 106 V 1.011354 2.626833 107 V 1.053436 2.444084 108 V 1.076113 2.863388 109 V 1.120452 2.670244 110 V 1.129663 2.448820 111 V 1.140334 2.491343 112 V 1.148099 2.912332 113 V 1.199625 2.730997 114 V 1.202993 2.410656 115 V 1.251530 2.443050 116 V 1.289960 2.614495 117 V 1.314330 3.088390 118 V 1.329317 2.513789 119 V 1.399925 2.550946 120 V 1.415037 2.593801 121 V 1.441396 2.613780 122 V 1.462986 2.614768 123 V 1.486730 2.665655 124 V 1.533140 2.751284 125 V 1.563864 2.815585 126 V 1.584156 2.784666 127 V 1.628997 2.826487 128 V 1.644026 2.794666 129 V 1.679868 2.875111 130 V 1.732415 2.883864 131 V 1.746885 2.873422 132 V 1.759807 3.108718 133 V 1.792157 3.008185 134 V 1.858003 3.081167 135 V 1.870908 3.167612 136 V 1.893811 3.375278 137 V 1.898644 3.266102 138 V 1.944183 3.272873 139 V 1.961288 3.454013 140 V 1.963145 3.439909 141 V 1.988889 3.731247 142 V 2.013192 3.677527 143 V 2.015468 3.676396 144 V 2.023257 3.500527 145 V 2.059248 3.569138 146 V 2.077819 3.498444 147 V 2.098838 3.469779 148 V 2.113565 3.535417 149 V 2.181259 3.674350 150 V 2.183736 3.631587 151 V 2.237844 3.551391 152 V 2.261894 3.625860 153 V 2.278234 3.580947 154 V 2.279619 3.533968 155 V 2.316294 3.724528 156 V 2.318613 3.591513 157 V 2.372408 3.754134 158 V 2.414596 3.847199 159 V 2.448601 3.809470 160 V 2.459905 3.794855 161 V 2.464070 3.874410 162 V 2.482350 3.840247 163 V 2.510900 4.035330 164 V 2.550431 3.953376 165 V 2.590793 4.382937 166 V 2.633663 4.414828 167 V 2.648751 4.252953 168 V 2.674124 4.230519 169 V 2.691906 4.389519 170 V 2.701507 4.314833 171 V 2.754758 4.306823 172 V 2.767612 4.287663 173 V 2.803462 4.638591 174 V 2.888707 4.501928 175 V 2.896766 4.660103 176 V 2.943395 4.756892 177 V 3.132764 4.935382 178 V 3.137589 4.878632 179 V 4.011915 10.923979 180 V 4.124373 10.774078 181 V 4.127738 10.127502 182 V 4.223129 10.317934 183 V 4.288355 10.231829 184 V 4.360759 10.435641 185 V 4.379914 10.329764 186 V 4.448628 10.394565 187 V 4.509012 10.502745 188 V 4.603264 10.567516 189 V 4.870975 11.529754 Total kinetic energy from orbitals= 4.958694550286D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C9H12O2|XLT15|06-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-0.7657191542,0.6654636711,1.5543221837|C,-1.082340261,1.370083752, 0.4074170758|C,-1.127485275,-1.3607990459,0.3162883861|C,-0.7889955899 ,-0.7449852812,1.5071766991|H,-0.2865657712,1.1696314024,2.38976162|H, -0.3277533243,-1.3193242698,2.3066356764|C,0.7250714013,0.707712847,-0 .8524266079|H,0.4044962867,1.3933873471,-1.6247866232|C,0.7028771863,- 0.6747421856,-0.8985099742|H,0.3607551659,-1.2972317835,-1.7138970145| H,-1.0079879434,-2.4394682246,0.2270918991|H,-0.9275500007,2.447817868 4,0.3903216745|C,-2.1291673629,-0.7248778685,-0.6251509729|H,-1.967891 9714,-1.0860709713,-1.649784271|H,-3.1311342633,-1.0794407755,-0.34668 18129|C,-2.1040827693,0.8316984353,-0.5725403741|H,-1.9314114852,1.255 8749565,-1.5708166623|H,-3.0940131569,1.1986759649,-0.2683121607|O,1.7 625565032,-1.1696078282,-0.1421406841|O,1.7994783921,1.1169324645,-0.0 66157892|C,2.5802632464,-0.0480936814,0.1599267828|H,3.4663075705,-0.0 405578319,-0.4995094727|H,2.8828865764,-0.0878199614,1.2100355252||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.327e-009|RMSF=1 .223e-005|Dipole=-0.0640727,0.0148455,-0.4243375|Quadrupole=0.4676805, -1.7048522,1.2371717,-0.1064375,2.1268922,-0.1322719|PG=C01 [X(C9H12O2 )]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 30 minutes 15.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:32:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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_dpt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7657191542,0.6654636711,1.5543221837 C,0,-1.082340261,1.370083752,0.4074170758 C,0,-1.127485275,-1.3607990459,0.3162883861 C,0,-0.7889955899,-0.7449852812,1.5071766991 H,0,-0.2865657712,1.1696314024,2.38976162 H,0,-0.3277533243,-1.3193242698,2.3066356764 C,0,0.7250714013,0.707712847,-0.8524266079 H,0,0.4044962867,1.3933873471,-1.6247866232 C,0,0.7028771863,-0.6747421856,-0.8985099742 H,0,0.3607551659,-1.2972317835,-1.7138970145 H,0,-1.0079879434,-2.4394682246,0.2270918991 H,0,-0.9275500007,2.4478178684,0.3903216745 C,0,-2.1291673629,-0.7248778685,-0.6251509729 H,0,-1.9678919714,-1.0860709713,-1.649784271 H,0,-3.1311342633,-1.0794407755,-0.3466818129 C,0,-2.1040827693,0.8316984353,-0.5725403741 H,0,-1.9314114852,1.2558749565,-1.5708166623 H,0,-3.0940131569,1.1986759649,-0.2683121607 O,0,1.7625565032,-1.1696078282,-0.1421406841 O,0,1.7994783921,1.1169324645,-0.066157892 C,0,2.5802632464,-0.0480936814,0.1599267828 H,0,3.4663075705,-0.0405578319,-0.4995094727 H,0,2.8828865764,-0.0878199614,1.2100355252 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3006 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3014 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3928 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3406 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(9,19) 1.3928 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.3391 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4206 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5371 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1335 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3311 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.9991 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6607 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4787 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.205 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9467 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3052 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.002 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6791 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4843 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1705 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9484 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5449 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7623 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1287 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.6059 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.059 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.2568 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.234 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 116.459 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9522 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 104.0122 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.0419 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 88.5555 calculate D2E/DX2 analytically ! ! A28 A(3,9,19) 102.2706 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 127.2605 calculate D2E/DX2 analytically ! ! A30 A(7,9,19) 108.9512 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 116.4651 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 104.024 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.1621 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 108.0639 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.825 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.3207 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.9632 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.184 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 101.6211 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.8252 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.1652 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 108.054 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 110.9632 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.1846 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.3269 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 101.5691 calculate D2E/DX2 analytically ! ! A47 A(9,19,21) 105.8391 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 105.8345 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2937 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.8903 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.5621 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.8947 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.5553 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5828 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0281 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1665 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.3074 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6671 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4713 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -160.9974 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0055 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7577 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7551 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.008 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1934 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0776 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -57.3985 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0596 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2113 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 63.7353 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1381 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5909 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -179.067 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5945 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.2106 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2151 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.4942 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.1219 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6962 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1686 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5525 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -67.0219 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0186 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6909 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1485 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4391 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2641 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0264 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.1129 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1523 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 57.3616 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.244 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0212 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -63.7695 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5633 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1715 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 179.0378 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.0974 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.3316 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.4838 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0571 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6281 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5565 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6061 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9648 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.2197 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -37.074 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 73.4177 calculate D2E/DX2 analytically ! ! D55 D(20,7,8,17) -140.0822 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) 0.0211 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 101.5611 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,19) -109.8731 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -101.5883 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) -0.0484 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,19) 148.5175 calculate D2E/DX2 analytically ! ! D62 D(20,7,9,3) 109.908 calculate D2E/DX2 analytically ! ! D63 D(20,7,9,10) -148.552 calculate D2E/DX2 analytically ! ! D64 D(20,7,9,19) 0.0138 calculate D2E/DX2 analytically ! ! D65 D(2,7,20,21) 123.7897 calculate D2E/DX2 analytically ! ! D66 D(8,7,20,21) -141.6039 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,21) 10.7103 calculate D2E/DX2 analytically ! ! D68 D(7,8,17,16) 19.504 calculate D2E/DX2 analytically ! ! D69 D(3,9,10,14) 37.1346 calculate D2E/DX2 analytically ! ! D70 D(7,9,10,14) -73.3016 calculate D2E/DX2 analytically ! ! D71 D(19,9,10,14) 140.1334 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,21) -123.7995 calculate D2E/DX2 analytically ! ! D73 D(7,9,19,21) -10.7333 calculate D2E/DX2 analytically ! ! D74 D(10,9,19,21) 141.6432 calculate D2E/DX2 analytically ! ! D75 D(9,10,14,13) -19.6287 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,10) -35.4862 calculate D2E/DX2 analytically ! ! D77 D(15,13,14,10) -151.787 calculate D2E/DX2 analytically ! ! D78 D(16,13,14,10) 90.1903 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) 0.067 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 124.2458 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -120.0955 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -124.1076 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) 0.0712 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 115.7299 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 120.2415 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.5797 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) 0.079 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 35.5379 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -90.1411 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 151.8318 calculate D2E/DX2 analytically ! ! D91 D(9,19,21,20) 17.2724 calculate D2E/DX2 analytically ! ! D92 D(9,19,21,22) -102.1774 calculate D2E/DX2 analytically ! ! D93 D(9,19,21,23) 136.1324 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) -17.2635 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) 102.1834 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) -136.1279 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 -0.765719 0.665464 1.554322 2 6 0 -1.082340 1.370084 0.407417 3 6 0 -1.127485 -1.360799 0.316288 4 6 0 -0.788996 -0.744985 1.507177 5 1 0 -0.286566 1.169631 2.389762 6 1 0 -0.327753 -1.319324 2.306636 7 6 0 0.725071 0.707713 -0.852427 8 1 0 0.404496 1.393387 -1.624787 9 6 0 0.702877 -0.674742 -0.898510 10 1 0 0.360755 -1.297232 -1.713897 11 1 0 -1.007988 -2.439468 0.227092 12 1 0 -0.927550 2.447818 0.390322 13 6 0 -2.129167 -0.724878 -0.625151 14 1 0 -1.967892 -1.086071 -1.649784 15 1 0 -3.131134 -1.079441 -0.346682 16 6 0 -2.104083 0.831698 -0.572540 17 1 0 -1.931411 1.255875 -1.570817 18 1 0 -3.094013 1.198676 -0.268312 19 8 0 1.762557 -1.169608 -0.142141 20 8 0 1.799478 1.116932 -0.066158 21 6 0 2.580263 -0.048094 0.159927 22 1 0 3.466308 -0.040558 -0.499509 23 1 0 2.882887 -0.087820 1.210036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382798 0.000000 3 C 2.401946 2.732776 0.000000 4 C 1.411429 2.401882 1.382757 0.000000 5 H 1.087075 2.145490 3.377797 2.167291 0.000000 6 H 2.167296 3.377773 2.145408 1.087081 2.490684 7 C 2.831374 2.300582 3.012740 3.157603 3.427618 8 H 3.464969 2.518150 3.701389 3.975708 4.079734 9 C 3.157422 3.012268 2.301442 2.831598 3.897877 10 H 3.975220 3.700955 2.518046 3.464422 4.831610 11 H 3.385386 3.814542 1.088927 2.134912 4.268863 12 H 2.134918 1.088928 3.814580 3.385344 2.458126 13 C 2.922695 2.559474 1.514619 2.518588 4.009245 14 H 3.844397 3.324000 2.155737 3.387114 4.922701 15 H 3.500528 3.281218 2.129155 3.005705 4.542909 16 C 2.518411 1.514640 2.559454 2.922432 3.491819 17 H 3.387317 2.155777 3.324823 3.844815 4.289421 18 H 3.004541 2.129042 3.280229 3.499041 3.866259 19 O 3.554947 3.852984 2.932414 3.067730 4.010171 20 O 3.067575 2.931422 3.853899 3.555604 3.222716 21 C 3.694469 3.935371 3.936374 3.694949 3.830630 22 H 4.756757 4.847950 4.848865 4.757164 4.888405 23 H 3.741429 4.300314 4.301435 3.742042 3.608097 6 7 8 9 10 6 H 0.000000 7 C 3.898332 0.000000 8 H 4.832295 1.081415 0.000000 9 C 3.427921 1.383401 2.212164 0.000000 10 H 4.079119 2.212388 2.692450 1.081387 0.000000 11 H 2.458037 3.751480 4.485014 2.703386 2.635451 12 H 4.268885 2.702507 2.635684 3.750968 4.484737 13 C 3.491967 3.201664 3.450474 2.845648 2.777170 14 H 4.289256 3.332490 3.431700 2.804748 2.339080 15 H 3.867374 4.280189 4.499902 3.894604 3.756328 16 C 4.008977 2.845667 2.777712 3.202287 3.451154 17 H 4.923211 2.805970 2.340574 3.334480 3.434073 18 H 4.541242 3.894566 3.757327 4.280563 4.500522 19 O 3.223091 2.259472 3.257531 1.392805 2.109918 20 O 4.011310 1.392849 2.109911 2.259523 3.257784 21 C 3.831572 2.244513 3.161808 2.244450 3.161926 22 H 4.889232 2.863361 3.563304 2.863204 3.563485 23 H 3.609341 3.089140 4.046308 3.089156 4.046382 11 12 13 14 15 11 H 0.000000 12 H 4.890673 0.000000 13 C 2.218824 3.541337 0.000000 14 H 2.505148 4.211023 1.098337 0.000000 15 H 2.585854 4.223803 1.098725 1.746784 0.000000 16 C 3.541379 2.218823 1.557667 2.203824 2.181353 17 H 4.211977 2.504901 2.203809 2.343561 2.896816 18 H 4.222916 2.586062 2.181358 2.897703 2.279767 19 O 3.069983 4.539379 3.946720 4.024452 4.898793 20 O 4.540468 3.068601 4.374814 4.642648 5.404969 21 C 4.312624 4.311312 4.822149 5.003815 5.825838 22 H 5.128552 5.127358 5.638565 5.652146 6.680484 23 H 4.651380 4.649819 5.375355 5.718840 6.290877 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098722 1.746835 0.000000 19 O 4.375085 4.644296 5.404716 0.000000 20 O 3.946590 4.025275 4.898347 2.288100 0.000000 21 C 4.822203 5.005099 5.825396 1.420452 1.420572 22 H 5.638742 5.653654 6.680341 2.074906 2.075066 23 H 5.375217 5.719801 6.289985 2.062471 2.062492 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093566 1.806975 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 -0.813381 0.705315 1.466953 2 6 0 -1.102263 1.366311 0.287223 3 6 0 -1.103378 -1.366464 0.286710 4 6 0 -0.813914 -0.706113 1.466610 5 1 0 -0.369863 1.244571 2.300156 6 1 0 -0.370919 -1.246113 2.299616 7 6 0 0.755738 0.691709 -0.889817 8 1 0 0.450746 1.346133 -1.694905 9 6 0 0.755831 -0.691692 -0.890007 10 1 0 0.450363 -1.346317 -1.694713 11 1 0 -0.964813 -2.445434 0.237854 12 1 0 -0.963177 2.445238 0.238905 13 6 0 -2.082660 -0.778339 -0.707868 14 1 0 -1.882035 -1.170678 -1.713931 15 1 0 -3.087893 -1.139560 -0.450526 16 6 0 -2.082694 0.779328 -0.706929 17 1 0 -1.883339 1.172882 -1.712746 18 1 0 -3.087579 1.140204 -0.447768 19 8 0 1.797104 -1.144064 -0.083151 20 8 0 1.797171 1.144037 -0.083067 21 6 0 2.587406 -0.000122 0.207544 22 1 0 3.494655 -0.000196 -0.422445 23 1 0 2.855540 -0.000113 1.267729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533965 0.9990934 0.9274706 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537066407250 1.332852607803 2.772138927691 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537066407250 1.332852607803 2.772138927691 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537066407250 1.332852607803 2.772138927691 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537066407250 1.332852607803 2.772138927691 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.082974538766 2.581953717028 0.542773560264 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.082974538766 2.581953717028 0.542773560264 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.082974538766 2.581953717028 0.542773560264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.082974538766 2.581953717028 0.542773560264 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.085081702885 -2.582243534784 0.541802743126 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.085081702885 -2.582243534784 0.541802743126 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.085081702885 -2.582243534784 0.541802743126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.085081702885 -2.582243534784 0.541802743126 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.538074006688 -1.334360662028 2.771490397910 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.538074006688 -1.334360662028 2.771490397910 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.538074006688 -1.334360662028 2.771490397910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.538074006688 -1.334360662028 2.771490397910 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.698940100068 2.351897863853 4.346665235780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.698940100068 2.351897863853 4.346665235780 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.700935318919 -2.354812203422 4.345645160153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.700935318919 -2.354812203422 4.345645160153 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428137529270 1.307140077695 -1.681510480917 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428137529270 1.307140077695 -1.681510480917 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428137529270 1.307140077695 -1.681510480917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428137529270 1.307140077695 -1.681510480917 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851786761540 2.543822208810 -3.202906934927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851786761540 2.543822208810 -3.202906934927 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428313300167 -1.307108811459 -1.681869219536 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428313300167 -1.307108811459 -1.681869219536 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428313300167 -1.307108811459 -1.681869219536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428313300167 -1.307108811459 -1.681869219536 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851062533797 -2.544170239427 -3.202544201083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851062533797 -2.544170239427 -3.202544201083 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.823232206659 -4.621200924497 0.449479669595 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.823232206659 -4.621200924497 0.449479669595 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.820140883065 4.620830376929 0.451464296688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.820140883065 4.620830376929 0.451464296688 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935657863881 -1.470846662394 -1.337676050249 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935657863881 -1.470846662394 -1.337676050249 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935657863881 -1.470846662394 -1.337676050249 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935657863881 -1.470846662394 -1.337676050249 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.556530130974 -2.212260754163 -3.238859513249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.556530130974 -2.212260754163 -3.238859513249 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835271303163 -2.153457111198 -0.851370926455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835271303163 -2.153457111198 -0.851370926455 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935721755760 1.472717092182 -1.335901497666 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.935721755760 1.472717092182 -1.335901497666 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.935721755760 1.472717092182 -1.335901497666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935721755760 1.472717092182 -1.335901497666 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.558994942035 2.216426168789 -3.236621692618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.558994942035 2.216426168789 -3.236621692618 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.834679073498 2.154674179724 -0.846159132806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.834679073498 2.154674179724 -0.846159132806 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396034359390 -2.161966876848 -0.157131738693 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396034359390 -2.161966876848 -0.157131738693 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396034359390 -2.161966876848 -0.157131738693 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396034359390 -2.161966876848 -0.157131738693 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396161384177 2.161916106863 -0.156974004370 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396161384177 2.161916106863 -0.156974004370 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396161384177 2.161916106863 -0.156974004370 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396161384177 2.161916106863 -0.156974004370 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889488793042 -0.000230577612 0.392201559980 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889488793042 -0.000230577612 0.392201559980 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889488793042 -0.000230577612 0.392201559980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889488793042 -0.000230577612 0.392201559980 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603940855797 -0.000369949863 -0.798306156367 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.603940855797 -0.000369949863 -0.798306156367 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396187775213 -0.000212934239 2.395660496176 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.396187775213 -0.000212934239 2.395660496176 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1516272606 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endots_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490586513 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10213 -1.00642 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43988 -0.40847 -0.39751 Alpha occ. eigenvalues -- -0.38849 -0.37953 -0.36269 -0.35122 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10932 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54683 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72547 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85911 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12045 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14810 1.19963 1.20299 1.25153 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56386 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67987 1.73241 1.74689 Alpha virt. eigenvalues -- 1.75981 1.79216 1.85800 1.87091 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96315 1.98889 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02326 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11356 2.18126 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45991 2.46407 Alpha virt. eigenvalues -- 2.48235 2.51090 2.55043 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67412 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88871 2.89677 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01192 4.12437 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36076 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00003 -0.00001 -0.00015 -0.00014 2 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00033 3 2PX -0.00001 0.00007 -0.00004 -0.00009 -0.00005 4 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00066 -0.00071 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0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00063 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76073 162 3PX 0.00000 0.23555 163 3PY 0.00000 0.00000 0.27449 164 3PZ 0.00000 0.00000 0.00000 0.33565 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01390 0.00714 0.03008 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02628 0.00031 -0.00040 174 2PY 0.00750 0.01885 0.01949 0.00196 -0.00013 175 2PZ 0.00095 0.00035 0.00330 -0.00370 0.00004 176 3S -0.06101 0.00328 0.02319 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00420 -0.00089 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00071 -0.02469 -0.00360 -0.00542 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00347 -0.01727 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00189 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00006 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38993 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46072 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04063 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06350 0.00000 0.03565 187 2S -0.00075 0.01103 0.03863 0.00000 0.02490 188 23 H 1S -0.00195 0.03454 0.00449 0.00000 0.09812 189 2S -0.00120 0.01835 0.00136 0.00000 0.05860 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02776 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02814 0.00000 0.01371 0.00400 187 2S 0.02201 0.01757 0.00000 0.00989 0.00634 188 23 H 1S 0.03952 0.00463 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00351 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00715 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22402 187 2S 0.12518 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15548 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60699 4 2PY 0.74877 5 2PZ 0.72128 6 3S 0.49777 7 3PX 0.40283 8 3PY 0.20003 9 3PZ 0.21532 10 4XX -0.01974 11 4YY 0.00165 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60230 19 2PY 0.72573 20 2PZ 0.69713 21 3S 0.58683 22 3PX 0.33959 23 3PY 0.24548 24 3PZ 0.24622 25 4XX -0.01606 26 4YY 0.01165 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00784 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60222 34 2PY 0.72574 35 2PZ 0.69722 36 3S 0.58673 37 3PX 0.33984 38 3PY 0.24538 39 3PZ 0.24613 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00553 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00694 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60693 49 2PY 0.74879 50 2PZ 0.72130 51 3S 0.49774 52 3PX 0.40281 53 3PY 0.20001 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34345 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70366 67 2PX 0.60645 68 2PY 0.75456 69 2PZ 0.64394 70 3S 0.48909 71 3PX 0.27372 72 3PY 0.17610 73 3PZ 0.24777 74 4XX -0.00673 75 4YY 0.00491 76 4ZZ -0.00146 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31109 82 9 C 1S 1.99220 83 2S 0.70369 84 2PX 0.60645 85 2PY 0.75459 86 2PZ 0.64390 87 3S 0.48902 88 3PX 0.27372 89 3PY 0.17604 90 3PZ 0.24782 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00148 94 4XY 0.01212 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31105 99 11 H 1S 0.53316 100 2S 0.34213 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70888 106 2PY 0.68424 107 2PZ 0.71022 108 3S 0.58577 109 3PX 0.31165 110 3PY 0.27241 111 3PZ 0.30475 112 4XX 0.00443 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00714 116 4XZ 0.00535 117 4YZ 0.00751 118 14 H 1S 0.53342 119 2S 0.33925 120 15 H 1S 0.52925 121 2S 0.32173 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70885 125 2PY 0.68425 126 2PZ 0.71025 127 3S 0.58576 128 3PX 0.31159 129 3PY 0.27244 130 3PZ 0.30474 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33923 139 18 H 1S 0.52925 140 2S 0.32171 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90465 144 2PY 0.96628 145 2PZ 1.04400 146 3S 1.01127 147 3PX 0.48632 148 3PY 0.56108 149 3PZ 0.60061 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90461 159 2PY 0.96620 160 2PZ 1.04406 161 3S 1.01133 162 3PX 0.48632 163 3PY 0.56109 164 3PZ 0.60068 165 4XX 0.00298 166 4YY -0.00141 167 4ZZ -0.00757 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67633 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863903 0.567485 -0.040452 0.513844 0.366956 -0.050077 2 C 0.567485 4.996837 -0.023078 -0.040452 -0.049075 0.005864 3 C -0.040452 -0.023078 4.996670 0.567630 0.005862 -0.049077 4 C 0.513844 -0.040452 0.567630 4.863574 -0.050065 0.366952 5 H 0.366956 -0.049075 0.005862 -0.050065 0.612028 -0.007056 6 H -0.050077 0.005864 -0.049077 0.366952 -0.007056 0.612046 7 C -0.014309 0.108732 -0.005100 -0.027112 0.000045 0.000248 8 H -0.000237 -0.025396 0.001566 0.001154 -0.000105 0.000012 9 C -0.027165 -0.005097 0.108644 -0.014247 0.000247 0.000048 10 H 0.001157 0.001567 -0.025379 -0.000245 0.000012 -0.000105 11 H 0.007058 0.000197 0.361726 -0.038387 -0.000146 -0.007912 12 H -0.038393 0.361729 0.000197 0.007059 -0.007910 -0.000146 13 C -0.030126 -0.035081 0.371281 -0.024798 -0.000116 0.005622 14 H 0.000900 0.001623 -0.037725 0.003486 0.000016 -0.000185 15 H 0.001823 0.002212 -0.034287 -0.005794 -0.000002 -0.000064 16 C -0.024793 0.371199 -0.035101 -0.030108 0.005621 -0.000117 17 H 0.003493 -0.037699 0.001635 0.000898 -0.000185 0.000016 18 H -0.005816 -0.034292 0.002198 0.001832 -0.000064 -0.000002 19 O 0.002502 -0.000066 -0.020427 0.001624 -0.000013 0.000453 20 O 0.001625 -0.020469 -0.000061 0.002488 0.000456 -0.000013 21 C 0.002096 0.001063 0.001060 0.002091 0.000109 0.000109 22 H 0.000173 -0.000105 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000026 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014309 -0.000237 -0.027165 0.001157 0.007058 -0.038393 2 C 0.108732 -0.025396 -0.005097 0.001567 0.000197 0.361729 3 C -0.005100 0.001566 0.108644 -0.025379 0.361726 0.000197 4 C -0.027112 0.001154 -0.014247 -0.000245 -0.038387 0.007059 5 H 0.000045 -0.000105 0.000247 0.000012 -0.000146 -0.007910 6 H 0.000248 0.000012 0.000048 -0.000105 -0.007912 -0.000146 7 C 4.925860 0.363410 0.511387 -0.045551 0.000943 -0.008933 8 H 0.363410 0.566994 -0.045551 -0.000242 -0.000045 0.000005 9 C 0.511387 -0.045551 4.925792 0.363414 -0.008918 0.000946 10 H -0.045551 -0.000242 0.363414 0.566913 0.000009 -0.000045 11 H 0.000943 -0.000045 -0.008918 0.000009 0.610164 -0.000003 12 H -0.008933 0.000005 0.000946 -0.000045 -0.000003 0.610154 13 C -0.008670 0.000175 -0.016300 -0.002076 -0.053198 0.005215 14 H 0.000464 -0.000512 -0.005303 0.007926 -0.001207 -0.000165 15 H 0.000389 0.000014 0.002106 -0.000275 -0.000545 -0.000109 16 C -0.016368 -0.002058 -0.008686 0.000179 0.005215 -0.053187 17 H -0.005279 0.007903 0.000464 -0.000509 -0.000165 -0.001216 18 H 0.002108 -0.000275 0.000388 0.000014 -0.000109 -0.000540 19 O -0.040901 0.002095 0.232660 -0.034861 0.000694 -0.000014 20 O 0.232642 -0.034873 -0.040892 0.002095 -0.000014 0.000695 21 C -0.062526 0.005512 -0.062516 0.005513 -0.000073 -0.000074 22 H 0.005057 0.000722 0.005049 0.000720 0.000000 0.000000 23 H 0.005084 -0.000316 0.005089 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030126 0.000900 0.001823 -0.024793 0.003493 -0.005816 2 C -0.035081 0.001623 0.002212 0.371199 -0.037699 -0.034292 3 C 0.371281 -0.037725 -0.034287 -0.035101 0.001635 0.002198 4 C -0.024798 0.003486 -0.005794 -0.030108 0.000898 0.001832 5 H -0.000116 0.000016 -0.000002 0.005621 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000117 0.000016 -0.000002 7 C -0.008670 0.000464 0.000389 -0.016368 -0.005279 0.002108 8 H 0.000175 -0.000512 0.000014 -0.002058 0.007903 -0.000275 9 C -0.016300 -0.005303 0.002106 -0.008686 0.000464 0.000388 10 H -0.002076 0.007926 -0.000275 0.000179 -0.000509 0.000014 11 H -0.053198 -0.001207 -0.000545 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053187 -0.001216 -0.000540 13 C 5.075056 0.356899 0.368640 0.329149 -0.028747 -0.035152 14 H 0.356899 0.625294 -0.043461 -0.028740 -0.011487 0.004715 15 H 0.368640 -0.043461 0.601488 -0.035155 0.004707 -0.010678 16 C 0.329149 -0.028740 -0.035155 5.075110 0.356922 0.368639 17 H -0.028747 -0.011487 0.004707 0.356922 0.625209 -0.043439 18 H -0.035152 0.004715 -0.010678 0.368639 -0.043439 0.601465 19 O 0.000365 0.000143 -0.000024 0.000172 -0.000004 -0.000001 20 O 0.000171 -0.000004 -0.000001 0.000369 0.000142 -0.000024 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.002502 0.001625 0.002096 0.000173 -0.000027 2 C -0.000066 -0.020469 0.001063 -0.000105 0.000223 3 C -0.020427 -0.000061 0.001060 -0.000104 0.000223 4 C 0.001624 0.002488 0.002091 0.000173 -0.000026 5 H -0.000013 0.000456 0.000109 0.000002 0.000088 6 H 0.000453 -0.000013 0.000109 0.000002 0.000088 7 C -0.040901 0.232642 -0.062526 0.005057 0.005084 8 H 0.002095 -0.034873 0.005512 0.000722 -0.000316 9 C 0.232660 -0.040892 -0.062516 0.005049 0.005089 10 H -0.034861 0.002095 0.005513 0.000720 -0.000316 11 H 0.000694 -0.000014 -0.000073 0.000000 0.000003 12 H -0.000014 0.000695 -0.000074 0.000000 0.000003 13 C 0.000365 0.000171 0.000003 0.000003 -0.000003 14 H 0.000143 -0.000004 -0.000011 0.000001 -0.000001 15 H -0.000024 -0.000001 0.000000 0.000000 0.000000 16 C 0.000172 0.000369 0.000003 0.000003 -0.000003 17 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 18 H -0.000001 -0.000024 0.000000 0.000000 0.000000 19 O 8.198771 -0.046013 0.265688 -0.050475 -0.034084 20 O -0.046013 8.198934 0.265661 -0.050461 -0.034088 21 C 0.265688 0.265661 4.653407 0.344921 0.370051 22 H -0.050475 -0.050461 0.344921 0.685950 -0.067648 23 H -0.034084 -0.034088 0.370051 -0.067648 0.603085 Mulliken charges: 1 1 C -0.101622 2 C -0.147921 3 C -0.147901 4 C -0.101568 5 H 0.123296 6 H 0.123297 7 C 0.078381 8 H 0.160050 9 C 0.078442 10 H 0.160086 11 H 0.124713 12 H 0.124731 13 C -0.278315 14 H 0.127333 15 H 0.149015 16 C -0.278268 17 H 0.127352 18 H 0.149034 19 O -0.478284 20 O -0.478364 21 C 0.207921 22 H 0.126017 23 H 0.152575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021674 2 C -0.023190 3 C -0.023188 4 C 0.021729 7 C 0.238431 9 C 0.238528 13 C -0.001966 16 C -0.001883 19 O -0.478284 20 O -0.478364 21 C 0.486513 APT charges: 1 1 C -0.068289 2 C 0.096519 3 C 0.096196 4 C -0.067807 5 H 0.007993 6 H 0.007976 7 C 0.311473 8 H 0.010278 9 C 0.311638 10 H 0.010277 11 H -0.023362 12 H -0.023338 13 C 0.094313 14 H -0.045926 15 H -0.051913 16 C 0.094272 17 H -0.045904 18 H -0.051925 19 O -0.647235 20 O -0.647037 21 C 0.812945 22 H -0.128394 23 H -0.052750 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060296 2 C 0.073181 3 C 0.072835 4 C -0.059831 7 C 0.321750 9 C 0.321916 13 C -0.003526 16 C -0.003557 19 O -0.647235 20 O -0.647037 21 C 0.631801 Electronic spatial extent (au): = 1485.1267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1275 Y= -0.0007 Z= -1.0840 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3030 ZZ= -62.1441 XY= -0.0010 XZ= 2.8241 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3013 ZZ= 1.8576 XY= -0.0010 XZ= 2.8241 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7698 YYY= -0.0035 ZZZ= -0.9030 XYY= -4.0787 XXY= -0.0033 XXZ= 0.4490 XZZ= 11.0202 YZZ= -0.0021 YYZ= -2.8062 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8442 YYYY= -453.5192 ZZZZ= -374.8317 XXXY= -0.0128 XXXZ= 18.8549 YYYX= 0.0049 YYYZ= -0.0001 ZZZX= 10.3940 ZZZY= -0.0098 XXYY= -281.2102 XXZZ= -255.2212 YYZZ= -134.5025 XXYZ= 0.0057 YYXZ= 1.1865 ZZXY= 0.0010 N-N= 6.491516272606D+02 E-N=-2.463410977650D+03 KE= 4.958694539614D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168172 29.026294 2 O -19.168133 29.026323 3 O -10.286022 15.888299 4 O -10.237378 15.880865 5 O -10.236770 15.892189 6 O -10.185784 15.881685 7 O -10.185614 15.887765 8 O -10.184997 15.891299 9 O -10.184982 15.885115 10 O -10.169178 15.876569 11 O -10.168688 15.886133 12 O -1.102130 2.290476 13 O -1.006423 2.783782 14 O -0.830582 1.393773 15 O -0.761103 1.732940 16 O -0.735992 1.473513 17 O -0.729957 1.511898 18 O -0.641465 1.871446 19 O -0.607858 1.697496 20 O -0.606735 1.504442 21 O -0.585295 1.405900 22 O -0.528819 1.344201 23 O -0.500675 1.235687 24 O -0.494693 0.988501 25 O -0.470843 1.372472 26 O -0.453095 1.129911 27 O -0.451447 1.557940 28 O -0.439882 1.455752 29 O -0.408473 1.373776 30 O -0.397515 1.222898 31 O -0.388485 1.335300 32 O -0.379534 1.737932 33 O -0.362688 1.577706 34 O -0.351218 2.030146 35 O -0.345826 1.372176 36 O -0.328510 2.080219 37 O -0.322522 1.474395 38 O -0.317247 1.376121 39 O -0.274652 1.485661 40 O -0.196482 1.364471 41 O -0.190513 1.731261 42 V -0.004619 1.485938 43 V 0.015435 1.609492 44 V 0.081001 0.915253 45 V 0.109316 1.687672 46 V 0.112680 1.183657 47 V 0.119649 0.934081 48 V 0.130578 1.027775 49 V 0.133833 1.168607 50 V 0.145669 1.769667 51 V 0.154514 1.476136 52 V 0.169648 1.340531 53 V 0.171652 1.165941 54 V 0.175193 1.480963 55 V 0.180023 1.674144 56 V 0.197236 1.279993 57 V 0.202998 1.210227 58 V 0.212512 2.247252 59 V 0.242898 1.377525 60 V 0.243186 1.426269 61 V 0.247898 1.298384 62 V 0.305769 1.659855 63 V 0.317429 1.461594 64 V 0.328681 1.784210 65 V 0.375850 2.420646 66 V 0.435527 1.974880 67 V 0.470782 1.836049 68 V 0.482682 1.849555 69 V 0.487319 1.723883 70 V 0.505739 1.943351 71 V 0.530410 2.088647 72 V 0.534099 2.109507 73 V 0.546828 2.682843 74 V 0.570177 2.010649 75 V 0.573648 2.105147 76 V 0.582496 1.895057 77 V 0.582922 2.331030 78 V 0.605967 2.037481 79 V 0.626453 1.941502 80 V 0.646684 2.544762 81 V 0.651718 2.585738 82 V 0.680283 2.396474 83 V 0.691778 2.207540 84 V 0.725475 2.419981 85 V 0.738151 2.502941 86 V 0.747113 2.102218 87 V 0.763063 2.595412 88 V 0.804859 2.689955 89 V 0.813030 2.493429 90 V 0.824743 2.636183 91 V 0.835676 2.550307 92 V 0.847818 2.543984 93 V 0.849120 2.717324 94 V 0.859107 2.467561 95 V 0.866608 2.758917 96 V 0.882293 2.477141 97 V 0.888054 2.763368 98 V 0.891085 2.716573 99 V 0.897247 2.421049 100 V 0.904019 2.640426 101 V 0.919501 2.645872 102 V 0.950552 2.581708 103 V 0.962274 2.723145 104 V 0.973371 2.502740 105 V 0.985610 2.701783 106 V 1.011354 2.626833 107 V 1.053436 2.444084 108 V 1.076113 2.863388 109 V 1.120452 2.670244 110 V 1.129663 2.448820 111 V 1.140334 2.491344 112 V 1.148099 2.912332 113 V 1.199625 2.730997 114 V 1.202993 2.410656 115 V 1.251530 2.443050 116 V 1.289960 2.614495 117 V 1.314330 3.088390 118 V 1.329317 2.513789 119 V 1.399925 2.550946 120 V 1.415037 2.593800 121 V 1.441396 2.613780 122 V 1.462986 2.614768 123 V 1.486730 2.665655 124 V 1.533140 2.751284 125 V 1.563864 2.815585 126 V 1.584156 2.784666 127 V 1.628998 2.826487 128 V 1.644026 2.794666 129 V 1.679869 2.875111 130 V 1.732415 2.883864 131 V 1.746885 2.873422 132 V 1.759807 3.108718 133 V 1.792157 3.008185 134 V 1.858003 3.081167 135 V 1.870908 3.167612 136 V 1.893811 3.375278 137 V 1.898644 3.266102 138 V 1.944183 3.272873 139 V 1.961288 3.454013 140 V 1.963145 3.439909 141 V 1.988889 3.731247 142 V 2.013192 3.677527 143 V 2.015468 3.676396 144 V 2.023257 3.500527 145 V 2.059248 3.569138 146 V 2.077819 3.498444 147 V 2.098838 3.469779 148 V 2.113565 3.535417 149 V 2.181259 3.674350 150 V 2.183736 3.631587 151 V 2.237844 3.551391 152 V 2.261894 3.625860 153 V 2.278234 3.580947 154 V 2.279619 3.533968 155 V 2.316294 3.724528 156 V 2.318613 3.591513 157 V 2.372408 3.754134 158 V 2.414596 3.847199 159 V 2.448601 3.809470 160 V 2.459905 3.794855 161 V 2.464070 3.874410 162 V 2.482350 3.840247 163 V 2.510900 4.035330 164 V 2.550431 3.953376 165 V 2.590793 4.382937 166 V 2.633664 4.414828 167 V 2.648751 4.252953 168 V 2.674124 4.230519 169 V 2.691906 4.389519 170 V 2.701508 4.314833 171 V 2.754758 4.306823 172 V 2.767612 4.287663 173 V 2.803462 4.638591 174 V 2.888707 4.501928 175 V 2.896766 4.660103 176 V 2.943395 4.756892 177 V 3.132764 4.935383 178 V 3.137589 4.878631 179 V 4.011915 10.923979 180 V 4.124373 10.774078 181 V 4.127738 10.127502 182 V 4.223129 10.317934 183 V 4.288355 10.231829 184 V 4.360759 10.435641 185 V 4.379914 10.329764 186 V 4.448628 10.394565 187 V 4.509012 10.502745 188 V 4.603264 10.567516 189 V 4.870975 11.529754 Total kinetic energy from orbitals= 4.958694539614D+02 Exact polarizability: 113.353 0.004 96.187 -1.770 0.003 95.221 Approx polarizability: 162.474 0.008 176.000 -16.892 0.019 166.127 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 --- -520.9549 -6.3779 -5.0089 -4.8578 -0.0007 -0.0004 Low frequencies --- -0.0004 65.8519 111.0390 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1835359 6.7638212 5.4594653 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 -- -520.9549 65.8414 111.0383 Red. masses -- 7.0578 3.4214 2.2869 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5116 0.3410 1.2884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8594 162.6595 167.6059 Red. masses -- 4.4048 2.6025 4.6599 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0825 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 20 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5657 264.5913 391.1410 Red. masses -- 4.1708 4.1079 3.2718 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0752 0.7799 3.5598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.03 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.28 -0.05 0.02 -0.30 19 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 20 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5277 549.2905 582.5764 Red. masses -- 3.2831 5.4808 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0235 0.0082 1.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.01 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.32 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.07 -0.02 -0.16 19 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 20 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3809 700.9998 744.6248 Red. masses -- 5.4918 1.1696 6.5793 Frc consts -- 1.1547 0.3386 2.1493 IR Inten -- 2.4055 19.8440 1.5318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.13 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 14 1 -0.09 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.02 -0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 19 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 20 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.2088 817.5910 818.3989 Red. masses -- 1.1467 1.6035 1.5529 Frc consts -- 0.4123 0.6315 0.6128 IR Inten -- 15.4388 0.9187 26.6366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.34 0.01 -0.02 -0.05 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.02 -0.15 0.07 0.02 0.11 19 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 20 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.6008 849.3902 866.8665 Red. masses -- 1.9920 1.6192 3.8465 Frc consts -- 0.8234 0.6883 1.7030 IR Inten -- 0.6348 1.7954 11.9723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.04 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.18 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.16 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8661 961.4571 961.7383 Red. masses -- 2.1421 1.2974 1.7567 Frc consts -- 1.0819 0.7066 0.9573 IR Inten -- 0.6568 0.1816 0.8012 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 2 6 0.08 0.13 0.03 -0.08 -0.01 0.01 -0.01 -0.10 0.00 3 6 -0.08 0.13 -0.03 -0.07 -0.01 0.01 0.02 -0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 5 1 -0.10 -0.23 0.24 -0.35 0.10 0.16 -0.50 0.11 0.30 6 1 0.10 -0.23 -0.24 -0.27 -0.08 0.11 0.56 0.13 -0.33 7 6 0.02 -0.01 0.00 -0.01 -0.03 0.03 0.00 0.01 -0.02 8 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 -0.04 0.02 0.00 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.01 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 -0.01 0.02 11 1 -0.26 0.11 -0.08 0.39 0.07 -0.34 -0.08 -0.12 0.15 12 1 0.26 0.11 0.08 0.40 -0.09 -0.36 0.01 -0.10 -0.07 13 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.06 0.03 0.01 14 1 0.21 -0.25 0.21 -0.02 -0.02 0.03 -0.09 0.06 -0.03 15 1 0.16 -0.21 0.12 -0.02 0.16 0.02 0.08 0.06 0.11 16 6 -0.10 -0.04 -0.11 0.01 -0.03 0.01 -0.07 0.04 -0.01 17 1 -0.22 -0.25 -0.21 0.00 0.03 0.03 0.09 0.06 0.02 18 1 -0.16 -0.21 -0.12 -0.03 -0.15 0.00 -0.08 0.09 -0.11 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1627 1008.1377 1016.9516 Red. masses -- 3.5435 1.7773 5.8190 Frc consts -- 1.9731 1.0642 3.5457 IR Inten -- 62.0198 6.3606 2.2983 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 -0.04 0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 0.01 0.02 0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 0.05 0.00 0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 0.38 0.25 0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 -0.11 -0.05 -0.05 12 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 0.02 0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 20 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 21 6 0.00 0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 0.24 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9463 1051.8654 1072.3562 Red. masses -- 2.8544 2.0156 1.8899 Frc consts -- 1.7667 1.3139 1.2805 IR Inten -- 4.6056 5.3919 82.5112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.14 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 20 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2884 1111.3778 1163.9681 Red. masses -- 3.0200 1.7462 1.5058 Frc consts -- 2.0765 1.2707 1.2020 IR Inten -- 1.4109 4.7860 9.4468 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.08 0.08 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.01 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 20 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6741 1191.3260 1198.9098 Red. masses -- 1.1776 1.1627 1.9823 Frc consts -- 0.9787 0.9723 1.6788 IR Inten -- 64.7392 0.0095 236.3090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.12 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.12 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.02 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.36 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5881 1233.9242 1290.5958 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3205 4.8037 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 0.02 0.00 0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 -0.02 0.00 -0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.03 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.01 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.43 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 20 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0297 1324.0197 1370.2959 Red. masses -- 1.2560 1.9313 1.3238 Frc consts -- 1.2603 1.9947 1.4646 IR Inten -- 0.5266 9.8629 0.9086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.07 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 -0.01 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 19 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1420 1459.6683 1461.2655 Red. masses -- 1.5824 1.3464 2.8433 Frc consts -- 1.8408 1.6902 3.5771 IR Inten -- 2.7880 5.4423 58.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.11 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.11 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.04 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.18 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 20 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5713 1518.1654 1539.0106 Red. masses -- 1.8471 1.0984 1.2156 Frc consts -- 2.3952 1.4916 1.6964 IR Inten -- 9.7186 0.8049 9.8883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9770 1573.4767 1613.1326 Red. masses -- 2.6961 1.2341 3.8022 Frc consts -- 3.9104 1.8002 5.8294 IR Inten -- 18.6389 1.2025 1.7830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.22 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.14 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6994 3016.4889 3032.3050 Red. masses -- 1.0723 1.0614 1.0606 Frc consts -- 5.5607 5.6900 5.7460 IR Inten -- 203.7076 36.2544 76.1534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.03 14 1 0.00 0.00 0.01 -0.09 0.13 0.37 -0.11 0.17 0.45 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.46 0.15 -0.14 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.04 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.09 -0.14 0.38 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.51 -0.17 -0.15 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 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.3889 3058.2562 3111.4901 Red. masses -- 1.1030 1.1034 1.0958 Frc consts -- 5.9799 6.0806 6.2504 IR Inten -- 4.0445 54.7760 40.9757 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 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 0.00 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.10 0.19 0.51 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.40 -0.14 0.10 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.22 -0.56 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.32 -0.12 -0.07 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3475 3163.3248 3182.8012 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0103 2.4054 29.6844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.66 0.03 -0.04 0.31 0.02 12 1 0.09 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -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 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6345 3240.2512 3259.6358 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7381 6.9028 IR Inten -- 25.2866 0.3597 8.2311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.44 0.52 0.20 -0.43 0.51 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.21 0.44 0.52 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 -- 923.899071806.378811945.87429 X 0.99964 -0.00001 0.02684 Y 0.00001 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99909 0.92747 1 imaginary frequencies ignored. Zero-point vibrational energy 507888.2 (Joules/Mol) 121.38818 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.73 159.76 189.72 234.03 241.15 (Kelvin) 334.61 380.69 562.76 758.99 790.31 838.20 859.50 1008.58 1071.35 1123.98 1176.33 1177.49 1205.12 1222.08 1247.23 1332.11 1383.32 1383.73 1398.72 1450.48 1463.16 1474.67 1513.40 1542.88 1554.29 1599.02 1674.69 1708.80 1714.05 1724.96 1744.64 1775.34 1856.88 1877.64 1904.97 1971.55 2021.68 2100.13 2102.43 2134.53 2184.30 2214.29 2257.41 2263.88 2320.94 4268.41 4340.05 4362.81 4364.36 4400.14 4476.73 4547.03 4551.31 4579.34 4602.12 4661.99 4689.88 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287654 Sum of electronic and thermal Enthalpies= -500.286710 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.708 25.103 Vibration 1 0.597 1.971 4.274 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133068D-72 -72.875926 -167.803020 Total V=0 0.126510D+17 16.102125 37.076513 Vib (Bot) 0.279817D-86 -86.553125 -199.295936 Vib (Bot) 1 0.313413D+01 0.496118 1.142353 Vib (Bot) 2 0.184411D+01 0.265786 0.611994 Vib (Bot) 3 0.154536D+01 0.189028 0.435254 Vib (Bot) 4 0.124185D+01 0.094070 0.216604 Vib (Bot) 5 0.120331D+01 0.080379 0.185079 Vib (Bot) 6 0.845939D+00 -0.072661 -0.167309 Vib (Bot) 7 0.732413D+00 -0.135244 -0.311411 Vib (Bot) 8 0.458618D+00 -0.338549 -0.779537 Vib (Bot) 9 0.303865D+00 -0.517320 -1.191173 Vib (Bot) 10 0.285895D+00 -0.543793 -1.252131 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343654 Vib (Bot) 12 0.250630D+00 -0.600966 -1.383776 Vib (V=0) 0.266027D+03 2.424925 5.583597 Vib (V=0) 1 0.367377D+01 0.565112 1.301218 Vib (V=0) 2 0.241069D+01 0.382141 0.879912 Vib (V=0) 3 0.212423D+01 0.327202 0.753410 Vib (V=0) 4 0.183873D+01 0.264518 0.609075 Vib (V=0) 5 0.180306D+01 0.256010 0.589485 Vib (V=0) 6 0.148266D+01 0.171040 0.393835 Vib (V=0) 7 0.138681D+01 0.142016 0.327005 Vib (V=0) 8 0.117848D+01 0.071321 0.164223 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031798 0.073218 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645090D+06 5.809620 13.377146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007611 0.000003583 -0.000011560 2 6 -0.000010841 0.000002391 0.000009670 3 6 0.000010715 0.000002700 -0.000007857 4 6 -0.000011631 -0.000004714 0.000002850 5 1 -0.000001218 0.000001243 -0.000000025 6 1 -0.000002000 0.000000479 -0.000000521 7 6 -0.000026278 0.000002263 -0.000028712 8 1 -0.000008137 0.000005053 0.000007066 9 6 -0.000007950 0.000000818 0.000011396 10 1 0.000010546 0.000004439 -0.000010739 11 1 -0.000002067 -0.000000106 0.000002218 12 1 0.000004261 -0.000000305 -0.000001845 13 6 -0.000005866 0.000002695 -0.000006593 14 1 -0.000002013 0.000001200 0.000004914 15 1 0.000001061 0.000000150 0.000001336 16 6 0.000005353 -0.000003049 0.000000708 17 1 -0.000000756 -0.000002868 -0.000002261 18 1 -0.000001182 -0.000000216 -0.000003463 19 8 -0.000013852 -0.000036173 0.000001963 20 8 0.000036980 -0.000030625 0.000002377 21 6 0.000016136 0.000047869 0.000026248 22 1 -0.000004423 0.000008697 -0.000000834 23 1 0.000005551 -0.000005524 0.000003663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047869 RMS 0.000012230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039963 RMS 0.000005146 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 --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01910 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11542 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17378 Eigenvalues --- 0.22025 0.23168 0.24434 0.26724 0.28156 Eigenvalues --- 0.29529 0.29695 0.31246 0.32495 0.32660 Eigenvalues --- 0.32770 0.33124 0.34548 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40537 Eigenvalues --- 0.42059 0.42958 0.43981 Eigenvectors required to have negative eigenvalues: R4 R8 D63 D61 D66 1 0.54437 0.54396 -0.15999 0.15997 -0.14217 D74 D3 D33 D20 D46 1 0.14208 -0.12530 0.12523 0.11901 -0.11896 Angle between quadratic step and forces= 82.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038690 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 -0.00001 0.00000 -0.00005 -0.00005 2.61306 R2 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34747 0.00000 0.00000 0.00086 0.00086 4.34833 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R7 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R8 4.34910 0.00000 0.00000 -0.00078 -0.00078 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63210 0.00003 0.00000 0.00002 0.00002 2.63212 R15 4.42304 0.00000 0.00000 -0.00105 -0.00105 4.42199 R16 2.04352 0.00000 0.00000 0.00003 0.00003 2.04356 R17 2.63202 0.00002 0.00000 0.00010 0.00010 2.63212 R18 4.42022 0.00001 0.00000 0.00176 0.00176 4.42198 R19 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R22 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R23 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68426 0.00004 0.00000 0.00013 0.00013 2.68440 R25 2.68449 -0.00002 0.00000 -0.00010 -0.00010 2.68440 R26 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R27 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06886 0.00000 0.00000 0.00007 0.00007 2.06893 A2 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69875 0.00000 0.00000 -0.00026 -0.00026 1.69849 A5 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A6 2.10593 0.00000 0.00000 0.00014 0.00014 2.10607 A7 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A8 1.64419 0.00000 0.00000 -0.00025 -0.00025 1.64393 A9 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A10 1.69830 0.00000 0.00000 0.00020 0.00020 1.69849 A11 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A12 2.10625 0.00000 0.00000 -0.00018 -0.00018 2.10607 A13 1.73633 0.00000 0.00000 -0.00007 -0.00007 1.73626 A14 1.64359 0.00000 0.00000 0.00035 0.00035 1.64394 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06900 0.00000 0.00000 -0.00007 -0.00007 2.06893 A17 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09664 0.00000 0.00000 0.00004 0.00004 2.09668 A19 1.54646 0.00000 0.00000 -0.00041 -0.00041 1.54605 A20 1.86853 0.00000 0.00000 -0.00015 -0.00015 1.86838 A21 1.78472 0.00000 0.00000 0.00011 0.00011 1.78483 A22 2.22065 0.00000 0.00000 0.00023 0.00023 2.22089 A23 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A24 1.90157 -0.00001 0.00000 -0.00002 -0.00002 1.90156 A25 1.81536 0.00000 0.00000 0.00005 0.00005 1.81541 A26 1.86823 0.00000 0.00000 0.00015 0.00015 1.86838 A27 1.54558 0.00000 0.00000 0.00047 0.00047 1.54605 A28 1.78496 0.00000 0.00000 -0.00013 -0.00013 1.78483 A29 2.22111 0.00000 0.00000 -0.00023 -0.00023 2.22089 A30 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A31 2.03270 0.00000 0.00000 -0.00006 -0.00006 2.03264 A32 1.81556 0.00000 0.00000 -0.00016 -0.00016 1.81541 A33 1.92269 0.00000 0.00000 0.00005 0.00005 1.92274 A34 1.88607 0.00000 0.00000 -0.00010 -0.00010 1.88597 A35 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A36 1.83819 0.00000 0.00000 0.00005 0.00005 1.83825 A37 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.77362 0.00000 0.00000 -0.00050 -0.00050 1.77312 A40 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A42 1.88590 0.00000 0.00000 0.00007 0.00007 1.88597 A43 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A44 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A45 1.83830 0.00000 0.00000 -0.00005 -0.00005 1.83825 A46 1.77272 0.00000 0.00000 0.00040 0.00040 1.77312 A47 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A48 1.84716 0.00002 0.00000 0.00005 0.00005 1.84721 A49 1.87263 -0.00001 0.00000 -0.00002 -0.00002 1.87260 A50 1.91795 0.00001 0.00000 0.00000 0.00000 1.91795 A51 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A52 1.91802 -0.00001 0.00000 -0.00008 -0.00008 1.91795 A53 1.91210 0.00001 0.00000 0.00010 0.00010 1.91220 A54 1.93003 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15241 0.00000 0.00000 0.00006 0.00006 -1.15234 D2 -2.98742 0.00000 0.00000 0.00018 0.00018 -2.98724 D3 0.58132 0.00000 0.00000 -0.00036 -0.00036 0.58096 D4 1.73952 0.00000 0.00000 0.00018 0.00018 1.73970 D5 -0.09549 0.00000 0.00000 0.00029 0.00029 -0.09520 D6 -2.80994 0.00000 0.00000 -0.00025 -0.00025 -2.81018 D7 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D8 2.89302 0.00000 0.00000 -0.00003 -0.00003 2.89299 D9 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D10 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D11 -3.04025 0.00000 0.00000 0.00038 0.00038 -3.03987 D12 0.99619 0.00000 0.00000 0.00032 0.00032 0.99651 D13 -1.00179 0.00000 0.00000 0.00034 0.00034 -1.00145 D14 -0.92607 0.00000 0.00000 0.00034 0.00034 -0.92572 D15 3.11037 0.00000 0.00000 0.00028 0.00028 3.11065 D16 1.11239 0.00000 0.00000 0.00031 0.00031 1.11270 D17 1.11942 0.00000 0.00000 0.00033 0.00033 1.11975 D18 -1.12732 0.00000 0.00000 0.00026 0.00026 -1.12706 D19 -3.12531 0.00001 0.00000 0.00029 0.00029 -3.12502 D20 -0.55143 0.00000 0.00000 0.00095 0.00095 -0.55048 D21 -2.72639 0.00000 0.00000 0.00096 0.00096 -2.72543 D22 1.55710 0.00000 0.00000 0.00099 0.00099 1.55809 D23 1.21290 0.00000 0.00000 0.00052 0.00052 1.21342 D24 -0.96206 0.00000 0.00000 0.00053 0.00053 -0.96153 D25 -2.96176 0.00000 0.00000 0.00056 0.00056 -2.96120 D26 3.00491 0.00000 0.00000 0.00043 0.00043 3.00534 D27 0.82995 0.00000 0.00000 0.00044 0.00044 0.83039 D28 -1.16975 0.00000 0.00000 0.00047 0.00047 -1.16928 D29 1.15224 0.00000 0.00000 0.00010 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Job cpu time: 0 days 0 hours 9 minutes 12.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:41:31 2018.