Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14236. 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 22-Jan-2018 ****************************************** %chk=H:\Transition structures\Exercise_2_endo_TS_B3YLP.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 -1.51703 0.5418 0. C -1.12658 1.19465 -1.16142 C -1.1265 -1.51876 -1.16168 C -1.51687 -0.86613 -0.0001 H -1.97903 1.08711 0.81769 H -1.97872 -1.41165 0.81754 C -0.0361 0.60935 -2.02667 H -0.09864 0.99527 -3.06094 H 0.93747 0.97486 -1.63487 C -0.03623 -0.9332 -2.02708 H -0.09938 -1.31851 -3.06157 H 0.93744 -1.29912 -1.63593 H -1.28063 -2.59219 -1.2637 H -1.28099 2.26804 -1.26344 C -2.73982 -0.86195 -2.40814 H -2.4123 -1.5769 -3.13849 C -2.73968 0.53745 -2.4084 H -2.4119 1.25199 -3.13902 O -3.86664 -1.32626 -1.69619 O -3.86644 1.00227 -1.69669 C -4.52156 -0.16181 -1.12476 H -4.35576 -0.16159 -0.0395 H -5.56696 -0.1618 -1.45777 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1422 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1419 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0432 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8886 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1475 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.0091 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1242 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.523 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5097 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.2405 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.1093 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.012 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.1206 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.5243 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5069 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 95.2446 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.1123 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0448 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1465 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.887 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.0899 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6469 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8106 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3399 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4123 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.213 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8089 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 111.0877 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.6491 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.4091 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2144 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.344 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8154 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8593 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 101.9414 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7603 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5764 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2158 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.8637 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 87.8244 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 101.9219 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7549 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2176 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.5814 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.132 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1311 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4994 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7137 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0657 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7135 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0658 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.4177 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.0607 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1073 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.5477 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.026 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9273 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0103 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.1222 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.1087 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0032 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 158.3127 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.8384 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.7205 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.0842 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.7646 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.6764 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 56.495 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 171.3438 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -68.0972 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.242 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 169.2909 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.6873 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.0037 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -69.4634 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 178.9331 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.2585 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 47.2744 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -64.3291 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.4207 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.5517 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.0675 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -0.0399 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.1107 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 103.9169 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.6873 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -158.2722 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.8739 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.7193 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.1344 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.7194 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 68.1352 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -56.4497 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -171.3036 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -169.251 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.2807 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.6537 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 69.4991 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.9691 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -178.9036 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -47.2372 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.2946 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 64.3601 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0233 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.932 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6849 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.9852 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.03 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.3532 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6357 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.4091 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0259 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0227 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 103.5241 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -110.0334 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -103.5552 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0083 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4341 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 110.0076 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.4455 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0031 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 108.4197 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -159.1884 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -5.5136 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -108.4112 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 5.5185 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 159.1938 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 8.7248 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -108.2521 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 124.6256 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -8.7265 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 108.2504 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -124.6273 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 -1.517028 0.541796 0.000000 2 6 0 -1.126583 1.194649 -1.161424 3 6 0 -1.126501 -1.518758 -1.161682 4 6 0 -1.516875 -0.866126 -0.000104 5 1 0 -1.979030 1.087113 0.817687 6 1 0 -1.978718 -1.411648 0.817539 7 6 0 -0.036098 0.609346 -2.026666 8 1 0 -0.098639 0.995269 -3.060943 9 1 0 0.937474 0.974859 -1.634866 10 6 0 -0.036230 -0.933204 -2.027081 11 1 0 -0.099380 -1.318506 -3.061568 12 1 0 0.937440 -1.299118 -1.635925 13 1 0 -1.280631 -2.592192 -1.263695 14 1 0 -1.280992 2.268037 -1.263440 15 6 0 -2.739817 -0.861948 -2.408143 16 1 0 -2.412305 -1.576903 -3.138485 17 6 0 -2.739685 0.537447 -2.408402 18 1 0 -2.411904 1.251994 -3.139023 19 8 0 -3.866644 -1.326257 -1.696189 20 8 0 -3.866443 1.002272 -1.696693 21 6 0 -4.521564 -0.161812 -1.124762 22 1 0 -4.355760 -0.161589 -0.039500 23 1 0 -5.566965 -0.161795 -1.457770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388370 0.000000 3 C 2.397478 2.713407 0.000000 4 C 1.407922 2.397454 1.388375 0.000000 5 H 1.086015 2.157570 3.381608 2.167374 0.000000 6 H 2.167365 3.381599 2.157559 1.086017 2.498761 7 C 2.510994 1.510093 2.542834 2.911472 3.477584 8 H 3.403944 2.169008 3.314216 3.852911 4.311389 9 H 2.980757 2.129034 3.271394 3.476421 3.812298 10 C 2.911605 2.542831 1.510126 2.511064 3.993602 11 H 3.852746 3.313856 2.169019 3.403895 4.936467 12 H 3.477014 3.271730 2.129084 2.981116 4.496677 13 H 3.387431 3.791353 1.089231 2.152156 4.284530 14 H 2.152185 1.089225 3.791311 3.387423 2.492575 15 C 3.043824 2.895932 2.141927 2.700788 3.844947 16 H 3.891079 3.639142 2.358903 3.340125 4.789155 17 C 2.700983 2.142187 2.895626 3.043876 3.359818 18 H 3.340457 2.359287 3.638572 3.891057 3.983732 19 O 3.447807 3.761499 2.798417 2.934253 3.963208 20 O 2.934375 2.798277 3.761530 3.448158 3.145097 21 C 3.284416 3.656122 3.656380 3.284672 3.434734 22 H 2.924844 3.677727 3.678222 2.925268 2.818310 23 H 4.361436 4.652392 4.652605 4.361663 4.428403 6 7 8 9 10 6 H 0.000000 7 C 3.993456 0.000000 8 H 4.936656 1.105702 0.000000 9 H 4.495985 1.111283 1.762851 0.000000 10 C 3.477647 1.542550 2.189012 2.177760 0.000000 11 H 4.311387 2.188982 2.313775 2.893107 1.105716 12 H 3.812627 2.177772 2.892810 2.273977 1.111274 13 H 2.492498 3.518641 4.182951 4.216825 2.209872 14 H 4.284551 2.209871 2.499783 2.594582 3.518597 15 C 3.359534 3.101665 3.294120 4.182617 2.731239 16 H 3.983144 3.414994 3.460510 4.471396 2.700981 17 C 3.845093 2.731350 2.758720 3.783013 3.101111 18 H 4.789261 2.700887 2.328776 3.682068 3.413991 19 O 3.144898 4.304516 4.631403 5.327142 3.864719 20 O 3.963821 3.864559 4.007190 4.804393 4.304156 21 C 3.435213 4.639776 4.964866 5.599404 4.639768 22 H 2.819130 4.816913 5.347010 5.644026 4.817075 23 H 4.428846 5.613269 5.814770 6.605382 5.613218 11 12 13 14 15 11 H 0.000000 12 H 1.762904 0.000000 13 H 2.499995 2.594308 0.000000 14 H 4.182435 4.217201 4.860229 0.000000 15 C 2.758137 3.782811 2.536283 3.638038 0.000000 16 H 2.328585 3.681799 2.413780 4.424842 1.073231 17 C 3.292780 4.182217 3.637834 2.536467 1.399395 18 H 3.458502 4.470524 4.424297 2.414356 2.260633 19 O 4.007068 4.804539 2.911547 4.448800 1.411453 20 O 4.630298 5.327042 4.449054 2.911087 2.291454 21 C 4.964360 5.599596 4.053356 4.052740 2.304752 22 H 5.346786 5.644512 4.106446 4.105522 2.951651 23 H 5.814175 6.605492 4.931243 4.930660 3.063689 16 17 18 19 20 16 H 0.000000 17 C 2.260680 0.000000 18 H 2.828897 1.073231 0.000000 19 O 2.063527 2.291435 3.293238 0.000000 20 O 3.293239 1.411444 2.063580 2.328529 0.000000 21 C 3.241379 2.304732 3.241413 1.453059 1.453059 22 H 3.922224 2.951618 3.922223 2.083340 2.083337 23 H 3.844374 3.063683 3.844453 2.074586 2.074587 21 22 23 21 C 0.000000 22 H 1.097855 0.000000 23 H 1.097159 1.865076 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 -0.600245 -0.703845 1.452593 2 6 0 -0.990690 -1.356698 0.291169 3 6 0 -0.990772 1.356709 0.290911 4 6 0 -0.600398 0.704077 1.452489 5 1 0 -0.138243 -1.249162 2.270280 6 1 0 -0.138555 1.249599 2.270132 7 6 0 -2.081175 -0.771395 -0.574073 8 1 0 -2.018634 -1.157318 -1.608350 9 1 0 -3.054747 -1.136908 -0.182273 10 6 0 -2.081043 0.771155 -0.574488 11 1 0 -2.017893 1.156457 -1.608975 12 1 0 -3.054713 1.137069 -0.183332 13 1 0 -0.836642 2.430143 0.188898 14 1 0 -0.836281 -2.430086 0.189153 15 6 0 0.622544 0.699899 -0.955550 16 1 0 0.295032 1.414854 -1.685892 17 6 0 0.622412 -0.699496 -0.955809 18 1 0 0.294631 -1.414043 -1.686430 19 8 0 1.749371 1.164208 -0.243596 20 8 0 1.749170 -1.164321 -0.244100 21 6 0 2.404291 -0.000237 0.327831 22 1 0 2.238487 -0.000460 1.413093 23 1 0 3.449692 -0.000254 -0.005177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534068 1.0813596 0.9942021 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134298697161 -1.330074401521 2.745003021683 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 -1.134298697161 -1.330074401521 2.745003021683 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 -1.134298697161 -1.330074401521 2.745003021683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134298697161 -1.330074401521 2.745003021683 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.872132720887 -2.563787834105 0.550229737523 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 -1.872132720887 -2.563787834105 0.550229737523 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 -1.872132720887 -2.563787834105 0.550229737523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.872132720887 -2.563787834105 0.550229737523 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.872288078380 2.563808282938 0.549742188180 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 -1.872288078380 2.563808282938 0.549742188180 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 -1.872288078380 2.563808282938 0.549742188180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.872288078380 2.563808282938 0.549742188180 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134588032784 1.330512594921 2.744806490165 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 -1.134588032784 1.330512594921 2.744806490165 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 -1.134588032784 1.330512594921 2.744806490165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134588032784 1.330512594921 2.744806490165 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.261241363937 -2.360574119030 4.290207514104 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 -0.261241363937 -2.360574119030 4.290207514104 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261831326803 2.361399842460 4.289927834636 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 -0.261831326803 2.361399842460 4.289927834636 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.932850809179 -1.457725620084 -1.084840681148 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 -3.932850809179 -1.457725620084 -1.084840681148 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 -3.932850809179 -1.457725620084 -1.084840681148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.932850809179 -1.457725620084 -1.084840681148 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.814665390218 -2.187014389247 -3.039340956690 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 -3.814665390218 -2.187014389247 -3.039340956690 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.772635205949 -2.148445231596 -0.344445982283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.772635205949 -2.148445231596 -0.344445982283 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.932601592698 1.457271426218 -1.085624917493 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 C10 Shell 30 SP 3 bf 85 - 88 -3.932601592698 1.457271426218 -1.085624917493 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 C10 Shell 31 SP 1 bf 89 - 92 -3.932601592698 1.457271426218 -1.085624917493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.932601592698 1.457271426218 -1.085624917493 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.813265444199 2.185386693980 -3.040522035523 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 -3.813265444199 2.185386693980 -3.040522035523 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.772571290440 2.148748530890 -0.346447202258 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 -5.772571290440 2.148748530890 -0.346447202258 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.581024747741 4.592304587384 0.356965556186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.581024747741 4.592304587384 0.356965556186 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.580341840219 -4.592197165671 0.357447436350 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.580341840219 -4.592197165671 0.357447436350 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.176437424235 1.322617499397 -1.805727737143 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 C15 Shell 42 SP 3 bf 108 - 111 1.176437424235 1.322617499397 -1.805727737143 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 C15 Shell 43 SP 1 bf 112 - 115 1.176437424235 1.322617499397 -1.805727737143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.176437424235 1.322617499397 -1.805727737143 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.557529333618 2.673686598459 -3.185874100487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.557529333618 2.673686598459 -3.185874100487 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.176188186653 -1.321855802352 -1.806217176211 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 C17 Shell 48 SP 3 bf 125 - 128 1.176188186653 -1.321855802352 -1.806217176211 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 C17 Shell 49 SP 1 bf 129 - 132 1.176188186653 -1.321855802352 -1.806217176211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.176188186653 -1.321855802352 -1.806217176211 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.556771970413 -2.672153989741 -3.186890773146 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 0.556771970413 -2.672153989741 -3.186890773146 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.305831784938 2.200034516523 -0.460329657930 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 3.305831784938 2.200034516523 -0.460329657930 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 3.305831784938 2.200034516523 -0.460329657930 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.305831784938 2.200034516523 -0.460329657930 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305452293205 -2.200247585989 -0.461282079901 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 3.305452293205 -2.200247585989 -0.461282079901 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 3.305452293205 -2.200247585989 -0.461282079901 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305452293205 -2.200247585989 -0.461282079901 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543451395524 -0.000447533751 0.619510877006 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 4.543451395524 -0.000447533751 0.619510877006 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 4.543451395524 -0.000447533751 0.619510877006 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543451395524 -0.000447533751 0.619510877006 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.230127243820 -0.000868967118 2.670358839434 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 4.230127243820 -0.000868967118 2.670358839434 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.518972984571 -0.000479505006 -0.009783043054 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 6.518972984571 -0.000479505006 -0.009783043054 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 658.5951227608 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= 9.76D-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) = -500.485111241 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.21D-01 1.18D-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= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.31D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.71D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 391 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 -- -19.16392 -19.16391 -10.28647 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18713 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73393 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45585 -0.44313 -0.42538 -0.41045 -0.39913 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36042 -0.35581 -0.34230 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01914 0.07805 0.10110 0.10696 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13652 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17115 0.17746 0.18602 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20493 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31327 0.32774 0.36082 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47751 0.49762 0.50622 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56854 0.57741 Alpha virt. eigenvalues -- 0.58337 0.60444 0.64151 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68823 0.70222 0.72657 0.74489 0.77438 Alpha virt. eigenvalues -- 0.77585 0.80105 0.81628 0.83721 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84882 0.86326 0.86488 0.88046 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89327 0.90781 0.93820 Alpha virt. eigenvalues -- 0.94481 0.95440 0.96257 0.98252 1.02982 Alpha virt. eigenvalues -- 1.06449 1.08620 1.12205 1.14497 1.14724 Alpha virt. eigenvalues -- 1.19650 1.22463 1.23167 1.24553 1.29753 Alpha virt. eigenvalues -- 1.34488 1.37461 1.43124 1.44006 1.46356 Alpha virt. eigenvalues -- 1.47627 1.48040 1.54392 1.58067 1.63308 Alpha virt. eigenvalues -- 1.65287 1.65742 1.71052 1.72668 1.75632 Alpha virt. eigenvalues -- 1.76378 1.78705 1.85424 1.86720 1.89053 Alpha virt. eigenvalues -- 1.90421 1.93703 1.97104 1.98519 1.99431 Alpha virt. eigenvalues -- 2.01695 2.02783 2.02907 2.07050 2.09491 Alpha virt. eigenvalues -- 2.12025 2.15216 2.17237 2.19877 2.24154 Alpha virt. eigenvalues -- 2.24880 2.28813 2.29741 2.31928 2.32806 Alpha virt. eigenvalues -- 2.36717 2.40700 2.41057 2.44792 2.45849 Alpha virt. eigenvalues -- 2.46217 2.51495 2.54836 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65855 2.68551 2.69542 2.70086 2.73521 Alpha virt. eigenvalues -- 2.75553 2.83975 2.85337 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12536 3.13302 4.01603 4.11849 4.15134 Alpha virt. eigenvalues -- 4.24721 4.28714 4.38995 4.42127 4.46470 Alpha virt. eigenvalues -- 4.52188 4.64569 4.89252 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16391 -10.28647 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 2 2S -0.00008 0.00003 -0.00013 -0.00024 -0.00048 3 2PX -0.00004 0.00005 -0.00009 -0.00004 0.00000 4 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 6 3S 0.00087 -0.00032 0.00131 -0.00005 0.00143 7 3PX 0.00006 -0.00003 0.00006 0.00006 0.00032 8 3PY 0.00026 -0.00012 -0.00025 0.00029 0.00161 9 3PZ -0.00027 0.00014 -0.00036 -0.00016 0.00003 10 4XX -0.00006 0.00005 -0.00011 -0.00013 -0.00018 11 4YY -0.00004 0.00004 -0.00006 -0.00012 -0.00015 12 4ZZ -0.00003 0.00003 -0.00004 -0.00011 -0.00011 13 4XY 0.00002 0.00000 -0.00002 0.00006 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00005 15 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00002 16 2 C 1S 0.00001 -0.00001 0.00005 -0.00007 -0.00019 17 2S 0.00006 -0.00009 0.00017 -0.00047 -0.00102 18 2PX -0.00002 0.00007 0.00002 -0.00005 0.00003 19 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 20 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 21 3S -0.00062 0.00072 -0.00123 0.00198 0.00439 22 3PX 0.00002 -0.00026 -0.00029 0.00109 0.00155 23 3PY -0.00028 0.00024 -0.00060 0.00030 0.00117 24 3PZ 0.00005 -0.00034 -0.00042 -0.00013 0.00011 25 4XX -0.00003 0.00004 0.00004 -0.00004 -0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 27 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 28 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 29 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 30 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 32 2S -0.00010 -0.00002 0.00017 -0.00048 0.00101 33 2PX 0.00006 0.00003 0.00002 -0.00004 -0.00003 34 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 36 3S 0.00095 0.00006 -0.00123 0.00204 -0.00436 37 3PX -0.00020 -0.00017 -0.00029 0.00112 -0.00154 38 3PY -0.00037 0.00003 0.00060 -0.00031 0.00116 39 3PZ -0.00027 -0.00020 -0.00042 -0.00013 -0.00011 40 4XX 0.00005 0.00000 0.00004 -0.00004 0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 43 4XY 0.00002 0.00001 0.00003 -0.00010 0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 45 4YZ 0.00002 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 47 2S 0.00007 -0.00004 -0.00013 -0.00024 0.00048 48 2PX 0.00006 0.00001 -0.00009 -0.00004 0.00000 49 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 50 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 51 3S -0.00083 0.00040 0.00131 -0.00003 -0.00143 52 3PX -0.00006 0.00002 0.00006 0.00006 -0.00032 53 3PY 0.00026 -0.00010 0.00025 -0.00032 0.00161 54 3PZ 0.00029 -0.00010 -0.00036 -0.00015 -0.00004 55 4XX 0.00008 -0.00001 -0.00011 -0.00014 0.00018 56 4YY 0.00006 0.00000 -0.00006 -0.00013 0.00015 57 4ZZ 0.00004 0.00000 -0.00004 -0.00011 0.00011 58 4XY 0.00001 -0.00001 0.00002 -0.00006 0.00008 59 4XZ -0.00002 -0.00001 0.00002 -0.00006 0.00005 60 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00003 61 5 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 62 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 63 6 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 65 7 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00004 66 2S -0.00008 0.00012 -0.00005 -0.00012 -0.00011 67 2PX -0.00001 0.00001 -0.00001 -0.00013 -0.00014 68 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 69 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 70 3S 0.00062 -0.00079 0.00014 0.00028 -0.00031 71 3PX 0.00034 -0.00039 0.00023 0.00036 0.00040 72 3PY 0.00015 0.00002 0.00017 -0.00004 -0.00019 73 3PZ 0.00006 -0.00011 0.00008 -0.00035 -0.00053 74 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 75 4YY -0.00001 0.00003 -0.00003 -0.00006 -0.00005 76 4ZZ -0.00001 0.00003 -0.00001 -0.00003 -0.00003 77 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 78 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 79 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 80 8 H 1S -0.00004 0.00006 -0.00002 -0.00005 -0.00005 81 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 82 9 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 83 2S 0.00008 -0.00007 0.00008 0.00038 0.00043 84 10 C 1S 0.00003 0.00001 -0.00002 -0.00007 0.00004 85 2S 0.00014 0.00003 -0.00005 -0.00013 0.00011 86 2PX 0.00001 0.00000 -0.00001 -0.00014 0.00013 87 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 88 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 89 3S -0.00100 -0.00011 0.00014 0.00028 0.00031 90 3PX -0.00051 -0.00003 0.00023 0.00037 -0.00039 91 3PY 0.00009 -0.00012 -0.00017 0.00004 -0.00019 92 3PZ -0.00012 -0.00004 0.00008 -0.00035 0.00053 93 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 94 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 95 4ZZ 0.00003 0.00001 -0.00001 -0.00003 0.00003 96 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 97 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 98 4YZ -0.00001 0.00000 -0.00001 0.00003 -0.00006 99 11 H 1S 0.00007 0.00001 -0.00002 -0.00005 0.00005 100 2S -0.00003 0.00000 0.00006 -0.00037 0.00026 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 102 2S -0.00010 0.00001 0.00008 0.00039 -0.00042 103 13 H 1S 0.00002 0.00001 0.00001 -0.00011 0.00014 104 2S 0.00004 -0.00002 -0.00016 -0.00016 0.00019 105 14 H 1S -0.00001 0.00002 0.00001 -0.00010 -0.00014 106 2S -0.00004 0.00002 -0.00016 -0.00016 -0.00019 107 15 C 1S 0.00001 0.00000 -0.00015 0.70684 -0.69766 108 2S 0.00020 0.00016 -0.00042 0.03494 -0.03558 109 2PX 0.00027 0.00006 0.00001 0.00032 -0.00027 110 2PY 0.00013 0.00008 0.00014 0.00022 0.00013 111 2PZ 0.00017 0.00004 0.00000 0.00054 -0.00063 112 3S -0.00199 -0.00065 0.00097 -0.00820 0.02096 113 3PX -0.00121 0.00000 0.00072 0.00015 0.00040 114 3PY -0.00067 -0.00030 -0.00052 -0.00075 -0.00507 115 3PZ -0.00082 0.00008 0.00075 -0.00106 0.00365 116 4XX 0.00014 0.00002 0.00007 -0.00638 0.00601 117 4YY 0.00013 -0.00006 -0.00004 -0.00641 0.00568 118 4ZZ 0.00006 -0.00001 -0.00006 -0.00637 0.00596 119 4XY 0.00008 0.00005 -0.00004 0.00007 0.00005 120 4XZ 0.00008 0.00001 0.00015 0.00017 -0.00015 121 4YZ 0.00005 0.00005 0.00001 -0.00011 0.00003 122 16 H 1S 0.00008 0.00010 0.00006 -0.00022 0.00011 123 2S 0.00004 0.00015 0.00034 0.00161 -0.00051 124 17 C 1S -0.00001 0.00000 -0.00015 0.69730 0.70719 125 2S -0.00003 0.00025 -0.00042 0.03445 0.03605 126 2PX -0.00014 0.00024 0.00001 0.00032 0.00028 127 2PY 0.00004 -0.00015 -0.00014 -0.00022 0.00013 128 2PZ -0.00009 0.00015 0.00000 0.00053 0.00063 129 3S 0.00092 -0.00189 0.00097 -0.00792 -0.02106 130 3PX 0.00084 -0.00087 0.00072 0.00015 -0.00040 131 3PY -0.00025 0.00069 0.00052 0.00082 -0.00506 132 3PZ 0.00063 -0.00053 0.00075 -0.00101 -0.00367 133 4XX -0.00009 0.00011 0.00007 -0.00629 -0.00610 134 4YY -0.00013 0.00005 -0.00004 -0.00633 -0.00577 135 4ZZ -0.00005 0.00004 -0.00006 -0.00629 -0.00605 136 4XY 0.00002 -0.00009 0.00004 -0.00007 0.00005 137 4XZ -0.00004 0.00006 0.00015 0.00017 0.00015 138 4YZ 0.00000 -0.00007 -0.00001 0.00011 0.00003 139 18 H 1S 0.00002 0.00012 0.00006 -0.00022 -0.00011 140 2S 0.00008 0.00013 0.00034 0.00161 0.00053 141 19 O 1S 0.92015 0.37258 -0.00008 -0.00004 0.00015 142 2S 0.02382 0.00971 -0.00008 0.00002 0.00046 143 2PX -0.00023 -0.00009 -0.00008 0.00008 -0.00005 144 2PY -0.00080 -0.00031 0.00000 -0.00003 -0.00004 145 2PZ -0.00009 -0.00002 -0.00006 0.00007 -0.00001 146 3S 0.01212 0.00475 0.00171 0.00049 -0.00428 147 3PX -0.00039 -0.00005 0.00059 -0.00046 0.00080 148 3PY -0.00032 -0.00024 0.00011 0.00059 0.00050 149 3PZ -0.00014 -0.00004 0.00043 -0.00024 0.00001 150 4XX -0.00760 -0.00306 -0.00019 -0.00020 0.00042 151 4YY -0.00765 -0.00313 -0.00051 -0.00005 0.00042 152 4ZZ -0.00760 -0.00305 -0.00007 -0.00009 0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00009 0.00015 154 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 155 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 156 20 O 1S -0.37257 0.92015 -0.00008 -0.00004 -0.00015 157 2S -0.00960 0.02387 -0.00008 0.00002 -0.00046 158 2PX 0.00009 -0.00022 -0.00008 0.00008 0.00005 159 2PY -0.00034 0.00079 0.00000 0.00003 -0.00004 160 2PZ 0.00005 -0.00008 -0.00006 0.00007 0.00001 161 3S -0.00503 0.01201 0.00171 0.00044 0.00429 162 3PX 0.00024 -0.00031 0.00059 -0.00045 -0.00080 163 3PY -0.00005 0.00039 -0.00011 -0.00060 0.00050 164 3PZ 0.00007 -0.00013 0.00043 -0.00024 -0.00002 165 4XX 0.00309 -0.00758 -0.00019 -0.00019 -0.00042 166 4YY 0.00307 -0.00767 -0.00051 -0.00004 -0.00042 167 4ZZ 0.00309 -0.00758 -0.00007 -0.00008 -0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 169 4XZ -0.00001 -0.00004 -0.00017 -0.00028 -0.00034 170 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 171 21 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 172 2S 0.00011 0.00025 0.04856 -0.00063 0.00000 173 2PX -0.00007 -0.00017 -0.00075 -0.00005 0.00000 174 2PY 0.00037 -0.00016 0.00000 0.00000 0.00012 175 2PZ -0.00007 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00107 -0.00252 -0.01419 0.00283 0.00002 177 3PX 0.00022 0.00053 0.00099 -0.00136 -0.00001 178 3PY -0.00100 0.00042 0.00000 0.00000 0.00018 179 3PZ 0.00023 0.00054 0.00022 -0.00067 0.00000 180 4XX 0.00005 0.00013 -0.00869 0.00008 0.00000 181 4YY 0.00017 0.00040 -0.00878 -0.00001 0.00000 182 4ZZ 0.00005 0.00011 -0.00871 -0.00005 0.00000 183 4XY -0.00016 0.00007 0.00000 0.00000 0.00000 184 4XZ 0.00004 0.00010 -0.00003 0.00022 0.00000 185 4YZ -0.00016 0.00007 0.00000 0.00000 0.00002 186 22 H 1S 0.00006 0.00014 -0.00007 -0.00013 0.00000 187 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 188 23 H 1S 0.00007 0.00015 -0.00019 -0.00008 0.00000 189 2S 0.00003 0.00008 0.00242 0.00011 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18713 -10.18684 -10.18667 -10.16896 1 1 C 1S 0.00380 0.01384 -0.00550 -0.00346 0.70167 2 2S -0.00003 0.00020 -0.00028 -0.00031 0.03501 3 2PX 0.00005 0.00013 0.00003 0.00001 0.00016 4 2PY -0.00003 0.00013 -0.00010 0.00000 -0.00011 5 2PZ 0.00015 0.00007 0.00002 0.00013 -0.00030 6 3S -0.00157 0.01035 -0.00103 -0.00295 -0.00828 7 3PX 0.00063 -0.00235 0.00009 0.00078 -0.00012 8 3PY -0.00054 -0.00011 0.00020 -0.00031 0.00068 9 3PZ 0.00111 -0.00549 0.00029 0.00120 0.00128 10 4XX -0.00014 -0.00025 0.00003 -0.00002 -0.00662 11 4YY -0.00004 -0.00029 0.00006 0.00000 -0.00669 12 4ZZ -0.00012 -0.00027 0.00006 0.00002 -0.00654 13 4XY -0.00001 -0.00010 0.00001 -0.00002 -0.00001 14 4XZ 0.00000 0.00000 0.00005 0.00003 0.00012 15 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4XZ 0.01192 121 4YZ 0.01306 122 16 H 1S 0.53159 123 2S 0.30280 124 17 C 1S 1.99235 125 2S 0.70388 126 2PX 0.59066 127 2PY 0.75208 128 2PZ 0.65206 129 3S 0.49974 130 3PX 0.22991 131 3PY 0.17296 132 3PZ 0.28468 133 4XX -0.00428 134 4YY 0.00768 135 4ZZ -0.00640 136 4XY 0.01189 137 4XZ 0.01191 138 4YZ 0.01306 139 18 H 1S 0.53159 140 2S 0.30282 141 19 O 1S 1.99239 142 2S 0.89948 143 2PX 0.91383 144 2PY 0.95080 145 2PZ 1.03265 146 3S 1.02314 147 3PX 0.50557 148 3PY 0.56734 149 3PZ 0.60000 150 4XX 0.00219 151 4YY -0.00149 152 4ZZ -0.00787 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 O 1S 1.99239 157 2S 0.89948 158 2PX 0.91382 159 2PY 0.95085 160 2PZ 1.03262 161 3S 1.02313 162 3PX 0.50554 163 3PY 0.56738 164 3PZ 0.59997 165 4XX 0.00219 166 4YY -0.00149 167 4ZZ -0.00787 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70973 174 2PY 0.51692 175 2PZ 0.73159 176 3S 0.46943 177 3PX 0.23148 178 3PY 0.10867 179 3PZ 0.24874 180 4XX 0.01211 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01754 184 4XZ 0.00776 185 4YZ 0.01663 186 22 H 1S 0.53879 187 2S 0.31007 188 23 H 1S 0.53920 189 2S 0.31089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882551 0.528020 -0.040470 0.551391 0.368953 -0.050669 2 C 0.528020 5.034221 -0.023550 -0.040480 -0.050522 0.005938 3 C -0.040470 -0.023550 5.034329 0.527994 0.005938 -0.050518 4 C 0.551391 -0.040480 0.527994 4.882565 -0.050674 0.368953 5 H 0.368953 -0.050522 0.005938 -0.050674 0.612723 -0.007235 6 H -0.050669 0.005938 -0.050518 0.368953 -0.007235 0.612717 7 C -0.024933 0.365906 -0.038508 -0.029293 0.005176 -0.000132 8 H 0.004048 -0.039162 0.002021 0.000771 -0.000175 0.000015 9 H -0.006287 -0.033029 0.002072 0.002365 -0.000024 0.000005 10 C -0.029305 -0.038502 0.365878 -0.024921 -0.000131 0.005177 11 H 0.000772 0.002018 -0.039186 0.004047 0.000015 -0.000175 12 H 0.002362 0.002075 -0.033010 -0.006280 0.000006 -0.000024 13 H 0.006847 0.000279 0.361975 -0.036886 -0.000140 -0.007365 14 H -0.036890 0.361980 0.000278 0.006847 -0.007364 -0.000140 15 C -0.036083 -0.012637 0.159090 -0.021742 0.000524 0.000656 16 H 0.001388 0.002269 -0.034878 0.000168 0.000013 -0.000176 17 C -0.021700 0.159054 -0.012644 -0.036102 0.000658 0.000524 18 H 0.000167 -0.034850 0.002270 0.001388 -0.000176 0.000013 19 O 0.002953 -0.000167 -0.032956 0.003102 -0.000046 0.000096 20 O 0.003094 -0.032963 -0.000166 0.002954 0.000094 -0.000046 21 C -0.000102 0.000365 0.000365 -0.000101 -0.000235 -0.000233 22 H -0.000759 0.001401 0.001401 -0.000766 0.001128 0.001124 23 H 0.000461 -0.000134 -0.000134 0.000461 -0.000005 -0.000005 7 8 9 10 11 12 1 C -0.024933 0.004048 -0.006287 -0.029305 0.000772 0.002362 2 C 0.365906 -0.039162 -0.033029 -0.038502 0.002018 0.002075 3 C -0.038508 0.002021 0.002072 0.365878 -0.039186 -0.033010 4 C -0.029293 0.000771 0.002365 -0.024921 0.004047 -0.006280 5 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000006 6 H -0.000132 0.000015 0.000005 0.005177 -0.000175 -0.000024 7 C 5.086034 0.359025 0.363290 0.334342 -0.030685 -0.035425 8 H 0.359025 0.627274 -0.042683 -0.030682 -0.012262 0.004902 9 H 0.363290 -0.042683 0.608920 -0.035438 0.004906 -0.011023 10 C 0.334342 -0.030682 -0.035438 5.086101 0.359010 0.363291 11 H -0.030685 -0.012262 0.004906 0.359010 0.627311 -0.042678 12 H -0.035425 0.004902 -0.011023 0.363291 -0.042678 0.608877 13 H 0.005493 -0.000179 -0.000119 -0.051175 -0.001361 -0.000901 14 H -0.051173 -0.001367 -0.000897 0.005494 -0.000179 -0.000119 15 C -0.012971 0.000639 0.000493 -0.025146 -0.006434 0.002909 16 H 0.000142 -0.000586 0.000025 -0.002556 0.008644 -0.000344 17 C -0.025137 -0.006433 0.002910 -0.012986 0.000641 0.000493 18 H -0.002547 0.008636 -0.000344 0.000141 -0.000588 0.000025 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000187 -0.000042 20 O 0.000865 0.000187 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000033 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 23 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006847 -0.036890 -0.036083 0.001388 -0.021700 0.000167 2 C 0.000279 0.361980 -0.012637 0.002269 0.159054 -0.034850 3 C 0.361975 0.000278 0.159090 -0.034878 -0.012644 0.002270 4 C -0.036886 0.006847 -0.021742 0.000168 -0.036102 0.001388 5 H -0.000140 -0.007364 0.000524 0.000013 0.000658 -0.000176 6 H -0.007365 -0.000140 0.000656 -0.000176 0.000524 0.000013 7 C 0.005493 -0.051173 -0.012971 0.000142 -0.025137 -0.002547 8 H -0.000179 -0.001367 0.000639 -0.000586 -0.006433 0.008636 9 H -0.000119 -0.000897 0.000493 0.000025 0.002910 -0.000344 10 C -0.051175 0.005494 -0.025146 -0.002556 -0.012986 0.000141 11 H -0.001361 -0.000179 -0.006434 0.008644 0.000641 -0.000588 12 H -0.000901 -0.000119 0.002909 -0.000344 0.000493 0.000025 13 H 0.607359 -0.000004 -0.014491 -0.000546 0.001638 -0.000062 14 H -0.000004 0.607342 0.001637 -0.000062 -0.014485 -0.000544 15 C -0.014491 0.001637 4.931976 0.367985 0.471537 -0.040673 16 H -0.000546 -0.000062 0.367985 0.562668 -0.040669 -0.001618 17 C 0.001638 -0.014485 0.471537 -0.040669 4.932045 0.367978 18 H -0.000062 -0.000544 -0.040673 -0.001618 0.367978 0.562666 19 O 0.001666 -0.000020 0.226597 -0.034805 -0.036299 0.002058 20 O -0.000020 0.001669 -0.036298 0.002058 0.226581 -0.034803 21 C -0.000118 -0.000118 -0.053342 0.005552 -0.053337 0.005551 22 H -0.000006 -0.000006 0.003751 -0.000344 0.003750 -0.000345 23 H 0.000001 0.000001 0.004157 0.000066 0.004158 0.000066 19 20 21 22 23 1 C 0.002953 0.003094 -0.000102 -0.000759 0.000461 2 C -0.000167 -0.032963 0.000365 0.001401 -0.000134 3 C -0.032956 -0.000166 0.000365 0.001401 -0.000134 4 C 0.003102 0.002954 -0.000101 -0.000766 0.000461 5 H -0.000046 0.000094 -0.000235 0.001128 -0.000005 6 H 0.000096 -0.000046 -0.000233 0.001124 -0.000005 7 C 0.000257 0.000865 -0.000033 -0.000039 0.000005 8 H -0.000005 0.000187 -0.000011 -0.000003 0.000000 9 H -0.000001 -0.000042 0.000001 0.000002 0.000000 10 C 0.000865 0.000257 -0.000034 -0.000039 0.000005 11 H 0.000187 -0.000005 -0.000011 -0.000003 0.000000 12 H -0.000042 -0.000001 0.000001 0.000002 0.000000 13 H 0.001666 -0.000020 -0.000118 -0.000006 0.000001 14 H -0.000020 0.001669 -0.000118 -0.000006 0.000001 15 C 0.226597 -0.036298 -0.053342 0.003751 0.004157 16 H -0.034805 0.002058 0.005552 -0.000344 0.000066 17 C -0.036299 0.226581 -0.053337 0.003750 0.004158 18 H 0.002058 -0.034803 0.005551 -0.000345 0.000066 19 O 8.234575 -0.040869 0.250642 -0.044647 -0.037555 20 O -0.040869 8.234585 0.250643 -0.044649 -0.037555 21 C 0.250642 0.250643 4.669223 0.361537 0.355657 22 H -0.044647 -0.044649 0.361537 0.626053 -0.059682 23 H -0.037555 -0.037555 0.355657 -0.059682 0.620124 Mulliken charges: 1 1 C -0.105808 2 C -0.157531 3 C -0.157592 4 C -0.105761 5 H 0.121500 6 H 0.121501 7 C -0.269660 8 H 0.126029 9 H 0.144897 10 C -0.269644 11 H 0.126015 12 H 0.144904 13 H 0.128114 14 H 0.128119 15 C 0.087866 16 H 0.165607 17 C 0.087826 18 H 0.165591 19 O -0.495586 20 O -0.495569 21 C 0.208137 22 H 0.151137 23 H 0.149907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015692 2 C -0.029412 3 C -0.029478 4 C 0.015740 7 C 0.001266 10 C 0.001276 15 C 0.253473 17 C 0.253417 19 O -0.495586 20 O -0.495569 21 C 0.509181 APT charges: 1 1 C -0.497462 2 C -0.482088 3 C -0.482212 4 C -0.497412 5 H 0.489177 6 H 0.489210 7 C -0.945941 8 H 0.407745 9 H 0.558202 10 C -0.945767 11 H 0.407546 12 H 0.558300 13 H 0.466557 14 H 0.466514 15 C -0.353676 16 H 0.483135 17 C -0.353679 18 H 0.483092 19 O -0.332954 20 O -0.332974 21 C -0.524209 22 H 0.304592 23 H 0.634303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008285 2 C -0.015574 3 C -0.015654 4 C -0.008202 7 C 0.020006 10 C 0.020078 15 C 0.129459 17 C 0.129414 19 O -0.332954 20 O -0.332974 21 C 0.414686 Electronic spatial extent (au): = 1410.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4376 Y= 0.0002 Z= -0.6649 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6216 YY= -66.2819 ZZ= -62.7837 XY= -0.0009 XZ= 3.8743 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0592 YY= -1.7195 ZZ= 1.7787 XY= -0.0009 XZ= 3.8743 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3777 YYY= 0.0040 ZZZ= -3.1456 XYY= -4.3893 XXY= -0.0032 XXZ= 2.2982 XZZ= 9.8021 YZZ= -0.0013 YYZ= -2.9588 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7719 YYYY= -455.1829 ZZZZ= -374.1988 XXXY= -0.0151 XXXZ= 9.5819 YYYX= 0.0006 YYYZ= -0.0024 ZZZX= 10.5984 ZZZY= 0.0073 XXYY= -266.3970 XXZZ= -239.6038 YYZZ= -133.3041 XXYZ= -0.0040 YYXZ= 2.6248 ZZXY= 0.0027 N-N= 6.585951227608D+02 E-N=-2.482258899575D+03 KE= 4.957888928503D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163919 29.027124 2 O -19.163914 29.027155 3 O -10.286470 15.889738 4 O -10.242684 15.882575 5 O -10.242148 15.893707 6 O -10.187138 15.883449 7 O -10.187128 15.887516 8 O -10.186839 15.885250 9 O -10.186674 15.891356 10 O -10.168960 15.876888 11 O -10.168452 15.886275 12 O -1.082308 2.281217 13 O -0.993400 2.765557 14 O -0.837180 1.387734 15 O -0.757759 1.701611 16 O -0.738134 1.479138 17 O -0.733933 1.508559 18 O -0.638595 1.878864 19 O -0.608264 1.658348 20 O -0.605054 1.474335 21 O -0.588938 1.404282 22 O -0.528068 1.220471 23 O -0.500986 1.094901 24 O -0.491880 1.131291 25 O -0.473672 1.379915 26 O -0.455845 1.073852 27 O -0.443130 1.579060 28 O -0.425382 1.499230 29 O -0.410449 1.463107 30 O -0.399130 1.225082 31 O -0.392702 1.412265 32 O -0.383717 1.619592 33 O -0.360424 1.477622 34 O -0.355809 1.406733 35 O -0.342295 2.176943 36 O -0.331835 1.832211 37 O -0.323120 1.598592 38 O -0.319422 1.390205 39 O -0.273354 1.543278 40 O -0.198837 1.476898 41 O -0.186857 1.722518 42 V 0.005907 1.530589 43 V 0.019137 1.559333 44 V 0.078054 0.905514 45 V 0.101104 1.301745 46 V 0.106962 1.765990 47 V 0.113298 0.959906 48 V 0.129693 1.412511 49 V 0.136524 1.020811 50 V 0.141416 1.650924 51 V 0.145592 1.326978 52 V 0.165787 1.506990 53 V 0.171154 1.265974 54 V 0.177463 2.082424 55 V 0.186022 1.325530 56 V 0.193986 1.257297 57 V 0.201052 1.189973 58 V 0.204931 1.856955 59 V 0.242662 1.294835 60 V 0.243545 1.344140 61 V 0.246193 1.480121 62 V 0.309011 1.659789 63 V 0.313274 1.479224 64 V 0.327744 1.969795 65 V 0.360823 2.360889 66 V 0.434749 1.985439 67 V 0.467525 1.773650 68 V 0.477508 1.914416 69 V 0.497618 1.773216 70 V 0.506222 2.037002 71 V 0.524941 2.185435 72 V 0.535788 2.539203 73 V 0.537497 1.838681 74 V 0.567300 1.920582 75 V 0.568540 2.043381 76 V 0.577408 1.970286 77 V 0.583369 2.334250 78 V 0.604443 2.046078 79 V 0.641509 2.022076 80 V 0.652258 2.614751 81 V 0.659479 2.489094 82 V 0.688229 2.482685 83 V 0.702217 2.264293 84 V 0.726567 2.407027 85 V 0.744895 2.523399 86 V 0.774377 2.630305 87 V 0.775850 2.354522 88 V 0.801047 2.693024 89 V 0.816280 2.476782 90 V 0.837208 2.554119 91 V 0.837927 2.585374 92 V 0.848569 2.555264 93 V 0.848817 2.770123 94 V 0.863260 2.745910 95 V 0.864884 2.527350 96 V 0.880462 2.371898 97 V 0.884233 2.798012 98 V 0.892389 2.699419 99 V 0.893274 2.452072 100 V 0.907808 2.747232 101 V 0.938201 2.571897 102 V 0.944808 2.524890 103 V 0.954402 2.755086 104 V 0.962575 2.529798 105 V 0.982520 2.442079 106 V 1.029823 2.689918 107 V 1.064493 2.450581 108 V 1.086199 2.993795 109 V 1.122047 2.876836 110 V 1.144967 2.503493 111 V 1.147241 2.554102 112 V 1.196505 2.585671 113 V 1.224632 2.451508 114 V 1.231672 2.878772 115 V 1.245535 2.476870 116 V 1.297530 2.511425 117 V 1.344878 2.607317 118 V 1.374610 3.124049 119 V 1.431237 2.578156 120 V 1.440064 2.656858 121 V 1.463561 2.576042 122 V 1.476267 2.705118 123 V 1.480398 2.654447 124 V 1.543916 2.793822 125 V 1.580671 2.915779 126 V 1.633081 2.802463 127 V 1.652872 2.866804 128 V 1.657416 2.802569 129 V 1.710520 2.860748 130 V 1.726684 2.975123 131 V 1.756316 2.871269 132 V 1.763781 3.101030 133 V 1.787046 3.000069 134 V 1.854238 3.079579 135 V 1.867198 3.244132 136 V 1.890528 3.359531 137 V 1.904210 3.244836 138 V 1.937025 3.850727 139 V 1.971039 3.351348 140 V 1.985189 3.390015 141 V 1.994313 3.626763 142 V 2.016952 3.348356 143 V 2.027829 3.710806 144 V 2.029071 3.573666 145 V 2.070504 3.515147 146 V 2.094908 3.415659 147 V 2.120248 3.509960 148 V 2.152157 3.660237 149 V 2.172373 3.668512 150 V 2.198770 3.524853 151 V 2.241536 3.550087 152 V 2.248801 3.642801 153 V 2.288126 3.666687 154 V 2.297409 3.636088 155 V 2.319275 3.622334 156 V 2.328058 3.671620 157 V 2.367166 3.733065 158 V 2.407001 3.698354 159 V 2.410575 3.830582 160 V 2.447919 3.862735 161 V 2.458494 3.838725 162 V 2.462169 3.861045 163 V 2.514947 3.921569 164 V 2.548358 4.009831 165 V 2.594700 4.321154 166 V 2.632908 4.380482 167 V 2.658546 4.255496 168 V 2.685510 4.264648 169 V 2.695416 4.394364 170 V 2.700856 4.328880 171 V 2.735208 4.248794 172 V 2.755530 4.280729 173 V 2.839747 4.447613 174 V 2.853365 4.626841 175 V 2.869583 4.634577 176 V 2.939321 4.756063 177 V 3.125357 4.954787 178 V 3.133019 4.821144 179 V 4.016027 10.859725 180 V 4.118488 10.602877 181 V 4.151344 10.153161 182 V 4.247209 10.260598 183 V 4.287136 10.374713 184 V 4.389945 10.568796 185 V 4.421266 10.507503 186 V 4.464695 10.424648 187 V 4.521878 10.546699 188 V 4.645692 10.712998 189 V 4.892524 11.635732 Total kinetic energy from orbitals= 4.957888928503D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.821 0.000 173.593 -16.424 0.001 165.675 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 0.004988068 -0.015218326 0.013672128 2 6 -0.011022422 -0.001669322 -0.018220359 3 6 -0.011012728 0.001662623 -0.018210466 4 6 0.004982388 0.015215820 0.013692466 5 1 -0.001475279 0.000388637 -0.000141035 6 1 -0.001474100 -0.000388373 -0.000143021 7 6 0.014038792 0.008925353 -0.000110384 8 1 -0.000759037 0.000223638 0.004959454 9 1 -0.005669128 -0.002517832 -0.003744009 10 6 0.014009929 -0.008922496 -0.000126827 11 1 -0.000750343 -0.000232611 0.004966841 12 1 -0.005670351 0.002519490 -0.003743488 13 1 0.001645715 -0.000150632 0.003607774 14 1 0.001644896 0.000152610 0.003610022 15 6 -0.004292596 -0.014576347 0.020463889 16 1 -0.000381359 0.003918689 -0.011787432 17 6 -0.004293416 0.014586617 0.020458137 18 1 -0.000381369 -0.003914667 -0.011775129 19 8 -0.003966405 0.018075143 -0.000476413 20 8 -0.003985395 -0.018074752 -0.000476099 21 6 0.022885851 -0.000004943 -0.021281991 22 1 -0.008493189 -0.000000134 -0.002827816 23 1 -0.000568521 0.000001813 0.007633760 ------------------------------------------------------------------- Cartesian Forces: Max 0.022885851 RMS 0.009287995 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480856 RMS 0.003589332 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 --- -0.04159 0.00021 0.00189 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02371 0.02529 0.02906 0.03345 0.03487 Eigenvalues --- 0.03607 0.04079 0.04375 0.04644 0.05190 Eigenvalues --- 0.05195 0.05538 0.07206 0.07277 0.07505 Eigenvalues --- 0.07649 0.07882 0.08527 0.09269 0.09516 Eigenvalues --- 0.09587 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18653 0.19120 Eigenvalues --- 0.23562 0.25506 0.25893 0.26152 0.28653 Eigenvalues --- 0.29816 0.29994 0.30414 0.31512 0.31907 Eigenvalues --- 0.32175 0.32740 0.33970 0.35270 0.35273 Eigenvalues --- 0.35974 0.36063 0.37417 0.38795 0.39132 Eigenvalues --- 0.41540 0.41726 0.43879 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.55181 0.55180 0.18644 -0.18635 -0.14241 D76 R18 D1 D29 D4 1 0.14236 -0.13197 0.12186 -0.12185 0.12040 RFO step: Lambda0=4.204801780D-03 Lambda=-1.19665127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03928611 RMS(Int)= 0.00049479 Iteration 2 RMS(Cart)= 0.00048698 RMS(Int)= 0.00016031 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62364 0.01188 0.00000 -0.00456 -0.00470 2.61894 R2 2.66059 -0.01155 0.00000 0.00284 0.00255 2.66313 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.85366 0.00360 0.00000 0.00565 0.00560 2.85926 R5 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R6 4.04815 0.00085 0.00000 0.18353 0.18366 4.23180 R7 2.62365 0.01188 0.00000 -0.00456 -0.00470 2.61895 R8 2.85372 0.00359 0.00000 0.00561 0.00556 2.85929 R9 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05760 R10 4.04766 0.00086 0.00000 0.18368 0.18380 4.23145 R11 2.05228 0.00071 0.00000 0.00192 0.00192 2.05419 R12 2.08947 -0.00452 0.00000 -0.01018 -0.01018 2.07929 R13 2.10002 -0.00711 0.00000 -0.01744 -0.01744 2.08258 R14 2.91500 0.00338 0.00000 0.01879 0.01867 2.93367 R15 2.08950 -0.00452 0.00000 -0.01019 -0.01019 2.07931 R16 2.10000 -0.00712 0.00000 -0.01743 -0.01743 2.08257 R17 2.02811 0.00529 0.00000 0.00887 0.00887 2.03698 R18 2.64447 0.00243 0.00000 -0.02300 -0.02285 2.62163 R19 2.66726 -0.00894 0.00000 -0.03078 -0.03086 2.63640 R20 2.02811 0.00529 0.00000 0.00887 0.00887 2.03698 R21 2.66724 -0.00894 0.00000 -0.03075 -0.03083 2.63641 R22 2.74588 -0.01548 0.00000 -0.04367 -0.04347 2.70241 R23 2.74588 -0.01548 0.00000 -0.04369 -0.04349 2.70240 R24 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R25 2.07333 -0.00178 0.00000 0.00231 0.00231 2.07564 A1 2.06024 -0.00029 0.00000 0.00497 0.00481 2.06505 A2 2.10990 -0.00012 0.00000 -0.00750 -0.00759 2.10232 A3 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A4 2.09455 0.00006 0.00000 0.00579 0.00595 2.10050 A5 2.09656 -0.00077 0.00000 -0.00754 -0.00769 2.08888 A6 1.70210 0.00253 0.00000 0.00329 0.00331 1.70540 A7 2.01602 -0.00078 0.00000 0.00430 0.00429 2.02031 A8 1.66226 0.00101 0.00000 -0.01262 -0.01279 1.64947 A9 1.71233 0.00001 0.00000 0.00308 0.00326 1.71560 A10 2.09460 0.00006 0.00000 0.00582 0.00597 2.10057 A11 2.09650 -0.00077 0.00000 -0.00752 -0.00766 2.08884 A12 1.70212 0.00253 0.00000 0.00327 0.00328 1.70540 A13 2.01598 -0.00079 0.00000 0.00429 0.00428 2.02026 A14 1.66233 0.00101 0.00000 -0.01268 -0.01285 1.64948 A15 1.71238 0.00002 0.00000 0.00307 0.00326 1.71564 A16 2.06027 -0.00030 0.00000 0.00494 0.00478 2.06505 A17 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A18 2.10988 -0.00011 0.00000 -0.00749 -0.00758 2.10230 A19 1.93889 -0.00148 0.00000 -0.00831 -0.00823 1.93065 A20 1.87879 0.00169 0.00000 0.00316 0.00322 1.88201 A21 1.96892 -0.00151 0.00000 -0.00032 -0.00052 1.96839 A22 1.83853 -0.00054 0.00000 -0.00056 -0.00059 1.83794 A23 1.92706 0.00171 0.00000 0.00920 0.00919 1.93625 A24 1.90613 0.00023 0.00000 -0.00333 -0.00319 1.90293 A25 1.96889 -0.00150 0.00000 -0.00031 -0.00051 1.96838 A26 1.93885 -0.00148 0.00000 -0.00830 -0.00823 1.93062 A27 1.87883 0.00169 0.00000 0.00316 0.00321 1.88204 A28 1.92700 0.00171 0.00000 0.00924 0.00923 1.93623 A29 1.90615 0.00023 0.00000 -0.00334 -0.00320 1.90295 A30 1.83860 -0.00055 0.00000 -0.00061 -0.00064 1.83796 A31 1.53267 0.00227 0.00000 0.00150 0.00067 1.53334 A32 1.88250 -0.00061 0.00000 -0.00882 -0.00860 1.87390 A33 1.77921 0.00555 0.00000 0.01659 0.01651 1.79572 A34 2.29965 -0.00320 0.00000 -0.03820 -0.03828 2.26137 A35 1.94737 0.00302 0.00000 0.03834 0.03847 1.98584 A36 1.90617 -0.00305 0.00000 -0.00135 -0.00143 1.90475 A37 1.88258 -0.00062 0.00000 -0.00886 -0.00865 1.87393 A38 1.53282 0.00227 0.00000 0.00150 0.00066 1.53349 A39 1.77887 0.00556 0.00000 0.01667 0.01659 1.79546 A40 2.29956 -0.00319 0.00000 -0.03814 -0.03822 2.26133 A41 1.90621 -0.00306 0.00000 -0.00135 -0.00143 1.90477 A42 1.94746 0.00302 0.00000 0.03829 0.03841 1.98588 A43 1.86981 0.00119 0.00000 -0.00282 -0.00282 1.86698 A44 1.86979 0.00119 0.00000 -0.00282 -0.00283 1.86696 A45 1.85877 0.00363 0.00000 0.01214 0.01205 1.87081 A46 1.89741 0.00171 0.00000 0.01533 0.01503 1.91244 A47 1.88610 0.00076 0.00000 0.01881 0.01841 1.90452 A48 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A49 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 -0.61815 -0.00355 0.00000 0.01803 0.01800 -0.60016 D2 2.95067 0.00061 0.00000 0.01018 0.01013 2.96080 D3 1.13634 -0.00079 0.00000 0.00656 0.00635 1.14269 D4 2.71482 -0.00202 0.00000 0.04593 0.04594 2.76076 D5 0.00045 0.00214 0.00000 0.03808 0.03808 0.03853 D6 -1.81387 0.00074 0.00000 0.03445 0.03430 -1.77958 D7 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D8 -2.95174 0.00155 0.00000 0.02830 0.02843 -2.92331 D9 2.95150 -0.00154 0.00000 -0.02829 -0.02841 2.92309 D10 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D11 2.76308 0.00298 0.00000 -0.01327 -0.01331 2.74977 D12 -1.51562 0.00252 0.00000 -0.01653 -0.01654 -1.53216 D13 0.58853 0.00301 0.00000 -0.01876 -0.01868 0.56986 D14 -0.78687 -0.00100 0.00000 -0.00859 -0.00859 -0.79546 D15 1.21762 -0.00147 0.00000 -0.01185 -0.01182 1.20580 D16 -2.96141 -0.00097 0.00000 -0.01408 -0.01396 -2.97537 D17 0.98602 -0.00062 0.00000 -0.01070 -0.01061 0.97541 D18 2.99051 -0.00109 0.00000 -0.01395 -0.01384 2.97667 D19 -1.18852 -0.00059 0.00000 -0.01618 -0.01598 -1.20450 D20 -0.99906 0.00063 0.00000 0.00381 0.00370 -0.99536 D21 2.95468 0.00331 0.00000 0.04667 0.04661 3.00130 D22 1.00683 -0.00050 0.00000 0.00647 0.00623 1.01307 D23 1.11708 0.00138 0.00000 0.00772 0.00773 1.12480 D24 -1.21237 0.00406 0.00000 0.05058 0.05064 -1.16172 D25 3.12297 0.00025 0.00000 0.01038 0.01026 3.13323 D26 -3.12865 0.00079 0.00000 0.01007 0.01006 -3.11859 D27 0.82509 0.00347 0.00000 0.05292 0.05297 0.87806 D28 -1.12276 -0.00034 0.00000 0.01273 0.01259 -1.11017 D29 0.61821 0.00355 0.00000 -0.01806 -0.01802 0.60018 D30 -2.71489 0.00202 0.00000 -0.04595 -0.04596 -2.76085 D31 -2.95079 -0.00061 0.00000 -0.01011 -0.01006 -2.96085 D32 -0.00070 -0.00214 0.00000 -0.03800 -0.03800 -0.03870 D33 -1.13640 0.00080 0.00000 -0.00650 -0.00630 -1.14269 D34 1.81369 -0.00073 0.00000 -0.03439 -0.03423 1.77946 D35 -0.58796 -0.00301 0.00000 0.01879 0.01871 -0.56924 D36 -2.76237 -0.00299 0.00000 0.01324 0.01328 -2.74909 D37 1.51624 -0.00252 0.00000 0.01656 0.01657 1.53280 D38 2.96216 0.00097 0.00000 0.01401 0.01389 2.97605 D39 0.78774 0.00100 0.00000 0.00846 0.00846 0.79621 D40 -1.21683 0.00147 0.00000 0.01178 0.01175 -1.20508 D41 1.18918 0.00059 0.00000 0.01615 0.01595 1.20513 D42 -0.98523 0.00062 0.00000 0.01060 0.01052 -0.97472 D43 -2.98981 0.00109 0.00000 0.01392 0.01381 -2.97600 D44 -2.95399 -0.00331 0.00000 -0.04674 -0.04669 -3.00067 D45 0.99974 -0.00063 0.00000 -0.00384 -0.00373 0.99601 D46 -1.00625 0.00050 0.00000 -0.00648 -0.00625 -1.01249 D47 1.21299 -0.00407 0.00000 -0.05065 -0.05072 1.16227 D48 -1.11647 -0.00138 0.00000 -0.00775 -0.00776 -1.12423 D49 -3.12246 -0.00025 0.00000 -0.01040 -0.01028 -3.13273 D50 -0.82444 -0.00347 0.00000 -0.05298 -0.05302 -0.87747 D51 3.12928 -0.00079 0.00000 -0.01008 -0.01007 3.11921 D52 1.12330 0.00034 0.00000 -0.01273 -0.01258 1.11071 D53 -0.00041 0.00000 0.00000 -0.00002 -0.00002 -0.00043 D54 2.18047 -0.00176 0.00000 -0.00405 -0.00412 2.17635 D55 -2.08890 -0.00132 0.00000 -0.00152 -0.00156 -2.09046 D56 -2.18140 0.00176 0.00000 0.00405 0.00412 -2.17728 D57 -0.00052 0.00000 0.00000 0.00002 0.00002 -0.00050 D58 2.01329 0.00044 0.00000 0.00255 0.00258 2.01587 D59 2.08804 0.00132 0.00000 0.00147 0.00151 2.08955 D60 -2.01427 -0.00044 0.00000 -0.00255 -0.00259 -2.01685 D61 -0.00045 0.00000 0.00000 -0.00003 -0.00003 -0.00048 D62 -0.00040 0.00000 0.00000 0.00003 0.00003 -0.00036 D63 1.80684 0.00094 0.00000 -0.02748 -0.02715 1.77969 D64 -1.92045 -0.00471 0.00000 -0.01432 -0.01427 -1.93471 D65 -1.80738 -0.00093 0.00000 0.02751 0.02719 -1.78019 D66 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D67 2.55576 -0.00564 0.00000 0.01316 0.01288 2.56864 D68 1.92000 0.00471 0.00000 0.01432 0.01427 1.93426 D69 -2.55596 0.00564 0.00000 -0.01319 -0.01291 -2.56887 D70 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D71 1.89228 0.00059 0.00000 0.01090 0.01098 1.90326 D72 -2.77836 0.00602 0.00000 0.02801 0.02810 -2.75026 D73 -0.09623 -0.00019 0.00000 0.01348 0.01338 -0.08285 D74 -1.89213 -0.00058 0.00000 -0.01083 -0.01091 -1.90304 D75 0.09632 0.00019 0.00000 -0.01342 -0.01333 0.08299 D76 2.77846 -0.00602 0.00000 -0.02795 -0.02804 2.75041 D77 0.15228 0.00084 0.00000 -0.02007 -0.02007 0.13220 D78 -1.88935 -0.00396 0.00000 -0.05221 -0.05243 -1.94178 D79 2.17513 0.00393 0.00000 0.01705 0.01732 2.19245 D80 -0.15231 -0.00084 0.00000 0.02005 0.02005 -0.13225 D81 1.88933 0.00395 0.00000 0.05218 0.05240 1.94173 D82 -2.17516 -0.00393 0.00000 -0.01707 -0.01735 -2.19250 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.190564 0.001800 NO RMS Displacement 0.039242 0.001200 NO Predicted change in Energy=-4.009343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460622 0.542460 0.033103 2 6 0 -1.085002 1.200003 -1.127594 3 6 0 -1.084884 -1.524136 -1.127818 4 6 0 -1.460460 -0.866810 0.033022 5 1 0 -1.937619 1.086150 0.844591 6 1 0 -1.937292 -1.410698 0.844473 7 6 0 -0.018690 0.614274 -2.027172 8 1 0 -0.115747 1.007766 -3.050126 9 1 0 0.959670 0.973431 -1.668926 10 6 0 -0.018834 -0.938157 -2.027567 11 1 0 -0.116478 -1.331093 -3.050688 12 1 0 0.959621 -1.297692 -1.669977 13 1 0 -1.236337 -2.599108 -1.211808 14 1 0 -1.236713 2.274939 -1.211544 15 6 0 -2.789738 -0.855871 -2.416563 16 1 0 -2.437222 -1.542653 -3.168881 17 6 0 -2.789621 0.531435 -2.416813 18 1 0 -2.436873 1.217854 -3.169352 19 8 0 -3.906680 -1.312943 -1.716638 20 8 0 -3.906541 0.988981 -1.717155 21 6 0 -4.559249 -0.161815 -1.174313 22 1 0 -4.456602 -0.161580 -0.082300 23 1 0 -5.610961 -0.161821 -1.491088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385883 0.000000 3 C 2.399945 2.724139 0.000000 4 C 1.409270 2.399941 1.385888 0.000000 5 H 1.087032 2.151612 3.380999 2.168035 0.000000 6 H 2.168032 3.381007 2.151605 1.087031 2.496848 7 C 2.515762 1.513056 2.553116 2.918340 3.485969 8 H 3.395807 2.161606 3.323405 3.850726 4.300487 9 H 2.990059 2.127218 3.272742 3.484271 3.837286 10 C 2.918448 2.553114 1.513070 2.515830 4.003604 11 H 3.850545 3.323067 2.161598 3.395750 4.932831 12 H 3.484856 3.273094 2.127255 2.990428 4.516609 13 H 3.386674 3.803057 1.088833 2.144922 4.278049 14 H 2.144939 1.088830 3.803029 3.386678 2.476324 15 C 3.118132 2.965498 2.239189 2.787035 3.890075 16 H 3.943875 3.676617 2.448489 3.415115 4.823709 17 C 2.787194 2.239374 2.965300 3.118244 3.416193 18 H 3.415398 2.448806 3.676172 3.943908 4.047017 19 O 3.533740 3.824100 2.890302 3.040450 4.024021 20 O 3.040609 2.890189 3.824242 3.534175 3.232435 21 C 3.399316 3.731906 3.732197 3.399584 3.536430 22 H 3.079754 3.783416 3.783933 3.080181 2.959938 23 H 4.477106 4.740358 4.740595 4.477340 4.528384 6 7 8 9 10 6 H 0.000000 7 C 4.003485 0.000000 8 H 4.933042 1.100315 0.000000 9 H 4.515932 1.102053 1.750832 0.000000 10 C 3.486028 1.552431 2.200372 2.177214 0.000000 11 H 4.300463 2.200364 2.338859 2.894510 1.100323 12 H 3.837621 2.177222 2.894195 2.271124 1.102049 13 H 2.476278 3.531757 4.200556 4.218345 2.215070 14 H 4.278076 2.215093 2.498535 2.593688 3.531728 15 C 3.415971 3.160958 3.320357 4.238321 2.799285 16 H 4.046524 3.435860 3.450795 4.485467 2.741644 17 C 3.890287 2.799418 2.788832 3.848620 3.160454 18 H 4.823864 2.741623 2.333662 3.721226 3.434963 19 O 3.232233 4.350525 4.640588 5.376908 3.918225 20 O 4.024716 3.918151 4.018369 4.866475 4.350228 21 C 3.536929 4.684694 4.962994 5.656138 4.684668 22 H 2.960764 4.907091 5.386872 5.756877 4.907231 23 H 4.528839 5.671261 5.830601 6.670353 5.671189 11 12 13 14 15 11 H 0.000000 12 H 1.750848 0.000000 13 H 2.498685 2.593421 0.000000 14 H 4.200100 4.218736 4.874047 0.000000 15 C 2.788238 3.848414 2.627425 3.696745 0.000000 16 H 2.333363 3.720922 2.527520 4.454930 1.077924 17 C 3.319112 4.237958 3.696623 2.627547 1.387305 18 H 3.448977 4.484671 4.454488 2.528008 2.234175 19 O 4.018165 4.866549 3.006627 4.500749 1.395124 20 O 4.639573 5.376861 4.501083 3.006213 2.267135 21 C 4.962480 5.656309 4.121110 4.120486 2.270698 22 H 5.386628 5.757338 4.193738 4.192792 2.951146 23 H 5.829999 6.670438 5.015546 5.014976 3.049181 16 17 18 19 20 16 H 0.000000 17 C 2.234196 0.000000 18 H 2.760507 1.077924 0.000000 19 O 2.078722 2.267112 3.267361 0.000000 20 O 3.267351 1.395127 2.078747 2.301924 0.000000 21 C 3.223044 2.270679 3.223065 1.430055 1.430047 22 H 3.938558 2.951109 3.938533 2.073430 2.073429 23 H 3.846337 3.049184 3.846415 2.068944 2.068936 21 22 23 21 C 0.000000 22 H 1.096827 0.000000 23 H 1.098382 1.821326 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 -0.700210 -0.704433 1.465650 2 6 0 -1.042296 -1.362054 0.294674 3 6 0 -1.042462 1.362085 0.294282 4 6 0 -0.700397 0.704837 1.465479 5 1 0 -0.246726 -1.248064 2.290548 6 1 0 -0.247099 1.248784 2.290269 7 6 0 -2.082320 -0.776401 -0.635219 8 1 0 -1.955889 -1.169952 -1.654937 9 1 0 -3.070566 -1.135558 -0.305224 10 6 0 -2.082195 0.776029 -0.635704 11 1 0 -1.955189 1.168906 -1.655619 12 1 0 -3.070532 1.135565 -0.306410 13 1 0 -0.888678 2.437056 0.214616 14 1 0 -0.888213 -2.436991 0.215186 15 6 0 0.698747 0.693780 -0.944881 16 1 0 0.367990 1.380510 -1.707064 17 6 0 0.698666 -0.693525 -0.945050 18 1 0 0.367709 -1.379998 -1.707378 19 8 0 1.795099 1.150919 -0.213165 20 8 0 1.795021 -1.151006 -0.213547 21 6 0 2.431831 -0.000163 0.347764 22 1 0 2.297835 -0.000335 1.436375 23 1 0 3.492214 -0.000154 0.061352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376917 1.0403991 0.9659181 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 653.9115287326 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000030 0.013860 -0.000010 Ang= 1.59 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) = -500.489121914 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.002933893 -0.004695415 0.004927596 2 6 -0.004617006 -0.000735359 -0.006788936 3 6 -0.004610480 0.000729772 -0.006781773 4 6 0.002931681 0.004696238 0.004933151 5 1 -0.000906525 0.000056969 -0.000292350 6 1 -0.000905804 -0.000057074 -0.000292784 7 6 0.004718422 0.002882183 0.000214858 8 1 -0.000429789 0.000036485 0.001385147 9 1 -0.001479391 -0.000608612 -0.001108404 10 6 0.004707315 -0.002880446 0.000209284 11 1 -0.000425850 -0.000040266 0.001387667 12 1 -0.001479813 0.000609199 -0.001108794 13 1 0.000901952 -0.000170401 0.001924274 14 1 0.000903070 0.000171115 0.001925591 15 6 -0.000436579 -0.006622555 0.006944980 16 1 -0.000168804 0.002437488 -0.004644378 17 6 -0.000436370 0.006626922 0.006945085 18 1 -0.000169167 -0.002434725 -0.004638789 19 8 -0.001780366 0.004430538 -0.000188187 20 8 -0.001786208 -0.004430724 -0.000190961 21 6 0.005966743 -0.000001805 -0.006582730 22 1 -0.002963357 -0.000000203 -0.000671519 23 1 -0.000467569 0.000000677 0.002491972 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945085 RMS 0.003206427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003882948 RMS 0.001174198 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 --- -0.04018 0.00021 0.00189 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03486 Eigenvalues --- 0.03607 0.04079 0.04366 0.04643 0.05189 Eigenvalues --- 0.05193 0.05489 0.07205 0.07277 0.07504 Eigenvalues --- 0.07635 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10657 0.10977 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19099 Eigenvalues --- 0.23560 0.25519 0.25892 0.26145 0.28658 Eigenvalues --- 0.29815 0.29992 0.30415 0.31512 0.31908 Eigenvalues --- 0.32137 0.32740 0.33970 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37512 0.38795 0.39130 Eigenvalues --- 0.41538 0.41742 0.43859 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.55897 0.55896 0.17969 -0.17961 -0.14582 D76 R18 D1 D29 D4 1 0.14575 -0.12720 0.11964 -0.11963 0.11605 RFO step: Lambda0=5.886720737D-04 Lambda=-2.36834334D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03502708 RMS(Int)= 0.00048719 Iteration 2 RMS(Cart)= 0.00053625 RMS(Int)= 0.00009786 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61894 0.00388 0.00000 -0.00450 -0.00455 2.61439 R2 2.66313 -0.00348 0.00000 0.00359 0.00349 2.66663 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.85926 0.00121 0.00000 0.00298 0.00297 2.86223 R5 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R6 4.23180 0.00086 0.00000 0.11044 0.11048 4.34228 R7 2.61895 0.00388 0.00000 -0.00452 -0.00457 2.61438 R8 2.85929 0.00121 0.00000 0.00295 0.00295 2.86223 R9 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 4.23145 0.00086 0.00000 0.11084 0.11087 4.34233 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05499 R12 2.07929 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R13 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R14 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R15 2.07931 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R16 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R17 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R18 2.62163 0.00189 0.00000 -0.00999 -0.00992 2.61171 R19 2.63640 -0.00147 0.00000 -0.01139 -0.01141 2.62500 R20 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R21 2.63641 -0.00147 0.00000 -0.01137 -0.01138 2.62503 R22 2.70241 -0.00359 0.00000 -0.01188 -0.01184 2.69057 R23 2.70240 -0.00359 0.00000 -0.01189 -0.01185 2.69055 R24 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R25 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 A1 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A2 2.10232 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A3 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A4 2.10050 -0.00011 0.00000 0.00306 0.00312 2.10362 A5 2.08888 -0.00032 0.00000 -0.00969 -0.00980 2.07908 A6 1.70540 0.00113 0.00000 0.00251 0.00254 1.70794 A7 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02442 A8 1.64947 0.00032 0.00000 -0.00906 -0.00914 1.64033 A9 1.71560 0.00006 0.00000 0.01319 0.01328 1.72888 A10 2.10057 -0.00010 0.00000 0.00308 0.00314 2.10371 A11 2.08884 -0.00032 0.00000 -0.00966 -0.00976 2.07907 A12 1.70540 0.00113 0.00000 0.00244 0.00247 1.70787 A13 2.02026 -0.00020 0.00000 0.00410 0.00413 2.02439 A14 1.64948 0.00032 0.00000 -0.00915 -0.00923 1.64026 A15 1.71564 0.00007 0.00000 0.01317 0.01326 1.72890 A16 2.06505 -0.00011 0.00000 0.00318 0.00312 2.06817 A17 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A18 2.10230 -0.00008 0.00000 -0.00571 -0.00588 2.09642 A19 1.93065 -0.00058 0.00000 -0.00577 -0.00574 1.92491 A20 1.88201 0.00060 0.00000 0.00297 0.00300 1.88500 A21 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96857 A22 1.83794 -0.00014 0.00000 0.00031 0.00030 1.83823 A23 1.93625 0.00055 0.00000 0.00181 0.00181 1.93806 A24 1.90293 0.00005 0.00000 0.00058 0.00061 1.90355 A25 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96857 A26 1.93062 -0.00058 0.00000 -0.00576 -0.00573 1.92489 A27 1.88204 0.00060 0.00000 0.00297 0.00300 1.88504 A28 1.93623 0.00055 0.00000 0.00183 0.00184 1.93807 A29 1.90295 0.00004 0.00000 0.00057 0.00060 1.90355 A30 1.83796 -0.00014 0.00000 0.00026 0.00025 1.83821 A31 1.53334 0.00095 0.00000 0.01043 0.01007 1.54341 A32 1.87390 -0.00033 0.00000 -0.00522 -0.00515 1.86875 A33 1.79572 0.00235 0.00000 0.01191 0.01191 1.80763 A34 2.26137 -0.00151 0.00000 -0.03794 -0.03790 2.22347 A35 1.98584 0.00117 0.00000 0.02801 0.02794 2.01379 A36 1.90475 -0.00104 0.00000 0.00229 0.00216 1.90691 A37 1.87393 -0.00034 0.00000 -0.00521 -0.00514 1.86879 A38 1.53349 0.00095 0.00000 0.01045 0.01009 1.54358 A39 1.79546 0.00235 0.00000 0.01202 0.01202 1.80748 A40 2.26133 -0.00151 0.00000 -0.03794 -0.03790 2.22344 A41 1.90477 -0.00104 0.00000 0.00227 0.00214 1.90691 A42 1.98588 0.00117 0.00000 0.02796 0.02789 2.01377 A43 1.86698 0.00056 0.00000 -0.00232 -0.00277 1.86421 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86420 A45 1.87081 0.00096 0.00000 0.00814 0.00774 1.87855 A46 1.91244 0.00062 0.00000 0.00441 0.00446 1.91689 A47 1.90452 0.00032 0.00000 0.00997 0.00992 1.91443 A48 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A49 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -0.60016 -0.00134 0.00000 0.01186 0.01185 -0.58830 D2 2.96080 0.00040 0.00000 0.01788 0.01781 2.97861 D3 1.14269 -0.00029 0.00000 0.00343 0.00334 1.14603 D4 2.76076 -0.00062 0.00000 0.04231 0.04232 2.80308 D5 0.03853 0.00112 0.00000 0.04833 0.04828 0.08681 D6 -1.77958 0.00043 0.00000 0.03388 0.03381 -1.74577 D7 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00010 D8 -2.92331 0.00073 0.00000 0.03063 0.03069 -2.89261 D9 2.92309 -0.00073 0.00000 -0.03056 -0.03062 2.89247 D10 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D11 2.74977 0.00111 0.00000 -0.01406 -0.01406 2.73571 D12 -1.53216 0.00099 0.00000 -0.01506 -0.01506 -1.54721 D13 0.56986 0.00117 0.00000 -0.01217 -0.01215 0.55771 D14 -0.79546 -0.00059 0.00000 -0.02302 -0.02304 -0.81850 D15 1.20580 -0.00072 0.00000 -0.02403 -0.02404 1.18177 D16 -2.97537 -0.00053 0.00000 -0.02114 -0.02113 -2.99650 D17 0.97541 -0.00039 0.00000 -0.01206 -0.01204 0.96337 D18 2.97667 -0.00052 0.00000 -0.01307 -0.01303 2.96364 D19 -1.20450 -0.00033 0.00000 -0.01018 -0.01012 -1.21462 D20 -0.99536 0.00028 0.00000 0.00269 0.00265 -0.99271 D21 3.00130 0.00160 0.00000 0.04049 0.04048 3.04178 D22 1.01307 0.00004 0.00000 0.00859 0.00842 1.02148 D23 1.12480 0.00043 0.00000 0.00439 0.00440 1.12921 D24 -1.16172 0.00176 0.00000 0.04219 0.04223 -1.11949 D25 3.13323 0.00019 0.00000 0.01029 0.01017 -3.13979 D26 -3.11859 0.00031 0.00000 0.00885 0.00883 -3.10976 D27 0.87806 0.00164 0.00000 0.04665 0.04666 0.92473 D28 -1.11017 0.00007 0.00000 0.01476 0.01460 -1.09557 D29 0.60018 0.00134 0.00000 -0.01196 -0.01195 0.58824 D30 -2.76085 0.00062 0.00000 -0.04234 -0.04235 -2.80320 D31 -2.96085 -0.00040 0.00000 -0.01777 -0.01770 -2.97854 D32 -0.03870 -0.00112 0.00000 -0.04815 -0.04810 -0.08680 D33 -1.14269 0.00029 0.00000 -0.00338 -0.00329 -1.14599 D34 1.77946 -0.00043 0.00000 -0.03376 -0.03370 1.74576 D35 -0.56924 -0.00117 0.00000 0.01216 0.01214 -0.55711 D36 -2.74909 -0.00112 0.00000 0.01400 0.01400 -2.73509 D37 1.53280 -0.00098 0.00000 0.01505 0.01504 1.54784 D38 2.97605 0.00053 0.00000 0.02092 0.02092 2.99697 D39 0.79621 0.00059 0.00000 0.02276 0.02278 0.81898 D40 -1.20508 0.00072 0.00000 0.02381 0.02382 -1.18126 D41 1.20513 0.00033 0.00000 0.01003 0.00998 1.21511 D42 -0.97472 0.00038 0.00000 0.01187 0.01184 -0.96288 D43 -2.97600 0.00051 0.00000 0.01292 0.01288 -2.96312 D44 -3.00067 -0.00161 0.00000 -0.04064 -0.04064 -3.04131 D45 0.99601 -0.00028 0.00000 -0.00283 -0.00280 0.99321 D46 -1.01249 -0.00004 0.00000 -0.00871 -0.00853 -1.02103 D47 1.16227 -0.00176 0.00000 -0.04233 -0.04237 1.11990 D48 -1.12423 -0.00043 0.00000 -0.00452 -0.00453 -1.12876 D49 -3.13273 -0.00020 0.00000 -0.01039 -0.01026 3.14019 D50 -0.87747 -0.00164 0.00000 -0.04680 -0.04681 -0.92428 D51 3.11921 -0.00031 0.00000 -0.00899 -0.00897 3.11025 D52 1.11071 -0.00007 0.00000 -0.01486 -0.01470 1.09601 D53 -0.00043 0.00000 0.00000 0.00003 0.00003 -0.00040 D54 2.17635 -0.00067 0.00000 -0.00596 -0.00598 2.17037 D55 -2.09046 -0.00050 0.00000 -0.00427 -0.00428 -2.09474 D56 -2.17728 0.00067 0.00000 0.00606 0.00608 -2.17121 D57 -0.00050 0.00000 0.00000 0.00007 0.00007 -0.00043 D58 2.01587 0.00017 0.00000 0.00176 0.00177 2.01765 D59 2.08955 0.00050 0.00000 0.00432 0.00433 2.09388 D60 -2.01685 -0.00017 0.00000 -0.00166 -0.00168 -2.01853 D61 -0.00048 0.00000 0.00000 0.00002 0.00002 -0.00045 D62 -0.00036 0.00000 0.00000 0.00009 0.00008 -0.00028 D63 1.77969 0.00027 0.00000 -0.00894 -0.00889 1.77080 D64 -1.93471 -0.00207 0.00000 -0.01233 -0.01229 -1.94701 D65 -1.78019 -0.00027 0.00000 0.00914 0.00909 -1.77110 D66 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D67 2.56864 -0.00234 0.00000 -0.00327 -0.00329 2.56536 D68 1.93426 0.00207 0.00000 0.01237 0.01234 1.94660 D69 -2.56887 0.00234 0.00000 0.00335 0.00336 -2.56551 D70 -0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00013 D71 1.90326 0.00032 0.00000 0.03269 0.03266 1.93593 D72 -2.75026 0.00276 0.00000 0.05696 0.05723 -2.69303 D73 -0.08285 -0.00001 0.00000 0.03196 0.03186 -0.05099 D74 -1.90304 -0.00032 0.00000 -0.03269 -0.03266 -1.93570 D75 0.08299 0.00001 0.00000 -0.03190 -0.03180 0.05119 D76 2.75041 -0.00275 0.00000 -0.05701 -0.05728 2.69314 D77 0.13220 0.00015 0.00000 -0.05049 -0.05048 0.08172 D78 -1.94178 -0.00147 0.00000 -0.06289 -0.06288 -2.00466 D79 2.19245 0.00124 0.00000 -0.02879 -0.02875 2.16370 D80 -0.13225 -0.00015 0.00000 0.05046 0.05046 -0.08179 D81 1.94173 0.00147 0.00000 0.06286 0.06284 2.00457 D82 -2.19250 -0.00124 0.00000 0.02876 0.02872 -2.16378 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217275 0.001800 NO RMS Displacement 0.035003 0.001200 NO Predicted change in Energy=-9.747770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411368 0.543383 0.057088 2 6 0 -1.051713 1.203544 -1.104307 3 6 0 -1.051534 -1.527729 -1.104448 4 6 0 -1.411217 -0.867734 0.057028 5 1 0 -1.904092 1.083985 0.861784 6 1 0 -1.903788 -1.408510 0.861700 7 6 0 -0.006781 0.616947 -2.030657 8 1 0 -0.134777 1.011519 -3.047592 9 1 0 0.978306 0.975702 -1.701869 10 6 0 -0.006891 -0.940899 -2.030977 11 1 0 -0.135384 -1.335043 -3.048021 12 1 0 0.978292 -1.299933 -1.702784 13 1 0 -1.193619 -2.605398 -1.167248 14 1 0 -1.193962 2.281195 -1.167022 15 6 0 -2.818785 -0.853170 -2.409040 16 1 0 -2.456490 -1.509409 -3.187030 17 6 0 -2.818667 0.528886 -2.409203 18 1 0 -2.456231 1.184850 -3.187360 19 8 0 -3.930681 -1.311141 -1.713688 20 8 0 -3.930586 0.987219 -1.714092 21 6 0 -4.603994 -0.161837 -1.210772 22 1 0 -4.571579 -0.161659 -0.114044 23 1 0 -5.647334 -0.161850 -1.558581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383475 0.000000 3 C 2.401698 2.731273 0.000000 4 C 1.411117 2.401694 1.383471 0.000000 5 H 1.087457 2.146242 3.378457 2.167895 0.000000 6 H 2.167894 3.378467 2.146226 1.087456 2.492495 7 C 2.517331 1.514630 2.559103 2.921497 3.490577 8 H 3.389377 2.157314 3.326264 3.847019 4.291730 9 H 2.998562 2.128372 3.277854 3.493107 3.859049 10 C 2.921586 2.559102 1.514630 2.517389 4.008440 11 H 3.846858 3.325974 2.157297 3.389314 4.926113 12 H 3.493629 3.278184 2.128401 2.998914 4.535219 13 H 3.385445 3.812104 1.088808 2.136744 4.270046 14 H 2.136750 1.088807 3.812100 3.385447 2.460416 15 C 3.164328 3.009144 2.297861 2.839534 3.909926 16 H 3.978760 3.697465 2.512246 3.468177 4.839806 17 C 2.839593 2.297835 3.009121 3.164452 3.441502 18 H 3.468380 2.512396 3.697267 3.978846 4.087860 19 O 3.594697 3.870846 2.950859 3.111229 4.059156 20 O 3.111354 2.950686 3.871119 3.595127 3.278899 21 C 3.506802 3.807138 3.807484 3.507055 3.624504 22 H 3.242422 3.903058 3.903558 3.242792 3.101509 23 H 4.588152 4.815641 4.815936 4.588372 4.628405 6 7 8 9 10 6 H 0.000000 7 C 4.008346 0.000000 8 H 4.926307 1.098284 0.000000 9 H 4.534624 1.098728 1.746771 0.000000 10 C 3.490624 1.557846 2.204948 2.179974 0.000000 11 H 4.291685 2.204956 2.346562 2.896890 1.098289 12 H 3.859372 2.179976 2.896591 2.275635 1.098727 13 H 2.460388 3.540843 4.211761 4.222245 2.219213 14 H 4.270069 2.219231 2.504096 2.590198 3.540826 15 C 3.441418 3.195589 3.329972 4.273496 2.838551 16 H 4.087526 3.443786 3.429996 4.492138 2.767706 17 C 3.910155 2.838619 2.800669 3.888055 3.195216 18 H 4.839999 2.767722 2.332109 3.747863 3.443152 19 O 3.278780 4.383490 4.645744 5.415528 3.953970 20 O 4.059819 3.953930 4.023305 4.908921 4.383313 21 C 3.624975 4.734246 4.972381 5.718150 4.734239 22 H 3.102228 5.011688 5.446767 5.883537 5.011808 23 H 4.628828 5.713600 5.829429 6.724111 5.713551 11 12 13 14 15 11 H 0.000000 12 H 1.746759 0.000000 13 H 2.504190 2.590026 0.000000 14 H 4.211404 4.222583 4.886593 0.000000 15 C 2.800203 3.887954 2.693235 3.742580 0.000000 16 H 2.331793 3.747612 2.622128 4.476950 1.080358 17 C 3.329013 4.273231 3.742589 2.693189 1.382056 18 H 3.428645 4.491555 4.476721 2.622415 2.211505 19 O 4.023095 4.908998 3.076558 4.548995 1.389088 20 O 4.644978 5.415558 4.549387 3.076161 2.259665 21 C 4.971958 5.718326 4.195657 4.195073 2.258486 22 H 5.446547 5.883947 4.300199 4.299371 2.969425 23 H 5.828928 6.724206 5.095061 5.094537 3.033463 16 17 18 19 20 16 H 0.000000 17 C 2.211523 0.000000 18 H 2.694259 1.080360 0.000000 19 O 2.093629 2.259650 3.252028 0.000000 20 O 3.252022 1.389104 2.093633 2.298360 0.000000 21 C 3.214547 2.258479 3.214553 1.423789 1.423776 22 H 3.966519 2.969395 3.966492 2.071454 2.071460 23 H 3.827433 3.033485 3.827488 2.071672 2.071658 21 22 23 21 C 0.000000 22 H 1.097207 0.000000 23 H 1.099786 1.801093 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 -0.771821 -0.705293 1.471890 2 6 0 -1.079651 -1.365604 0.295781 3 6 0 -1.079952 1.365668 0.295317 4 6 0 -0.772037 0.705824 1.471660 5 1 0 -0.315198 -1.245779 2.297682 6 1 0 -0.315615 1.246716 2.297298 7 6 0 -2.082554 -0.779167 -0.676011 8 1 0 -1.909622 -1.173847 -1.686234 9 1 0 -3.081220 -1.137936 -0.391137 10 6 0 -2.082503 0.778679 -0.676505 11 1 0 -1.909107 1.172715 -1.686905 12 1 0 -3.081273 1.137699 -0.392313 13 1 0 -0.935276 2.443338 0.238748 14 1 0 -0.934712 -2.443255 0.239552 15 6 0 0.743381 0.691054 -0.929640 16 1 0 0.415870 1.347186 -1.722989 17 6 0 0.743335 -0.691002 -0.929649 18 1 0 0.415753 -1.347073 -1.723020 19 8 0 1.823365 1.149162 -0.185774 20 8 0 1.823396 -1.149198 -0.185917 21 6 0 2.473795 -0.000050 0.346604 22 1 0 2.392835 -0.000106 1.440820 23 1 0 3.531517 -0.000022 0.045350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282378 1.0116347 0.9431645 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 650.1543866018 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000030 0.008547 -0.000013 Ang= 0.98 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) = -500.490149894 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000393767 -0.000457634 0.000593690 2 6 -0.000534373 -0.000005662 -0.000930158 3 6 -0.000534232 0.000003241 -0.000931175 4 6 0.000392819 0.000458991 0.000596637 5 1 0.000031284 -0.000000515 0.000052920 6 1 0.000031405 0.000000637 0.000052778 7 6 0.000500014 0.000109526 0.000201701 8 1 -0.000090579 -0.000019399 0.000022577 9 1 0.000050142 0.000021583 -0.000074665 10 6 0.000500427 -0.000109930 0.000201044 11 1 -0.000090024 0.000018784 0.000022713 12 1 0.000049647 -0.000021171 -0.000074258 13 1 0.000219633 -0.000046323 0.000260536 14 1 0.000219049 0.000046083 0.000259637 15 6 0.000666331 -0.001225654 0.000484876 16 1 -0.000240700 0.000255200 -0.000525297 17 6 0.000663503 0.001227215 0.000485692 18 1 -0.000240285 -0.000254258 -0.000523579 19 8 -0.000621444 0.000157276 0.000095324 20 8 -0.000620663 -0.000157363 0.000094684 21 6 -0.000491108 -0.000000511 0.000083406 22 1 -0.000191340 -0.000000024 -0.000208426 23 1 -0.000063273 -0.000000092 -0.000240656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227215 RMS 0.000399516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851229 RMS 0.000235179 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 --- -0.03883 0.00021 0.00189 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02370 0.02528 0.02842 0.03202 0.03485 Eigenvalues --- 0.03606 0.04079 0.04360 0.04642 0.05189 Eigenvalues --- 0.05192 0.05463 0.07201 0.07239 0.07504 Eigenvalues --- 0.07566 0.07931 0.08525 0.09196 0.09511 Eigenvalues --- 0.09515 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11866 0.12689 0.14571 0.18643 0.19021 Eigenvalues --- 0.23549 0.25513 0.25891 0.26126 0.28657 Eigenvalues --- 0.29808 0.29979 0.30415 0.31511 0.31906 Eigenvalues --- 0.32085 0.32739 0.33968 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37503 0.38795 0.39115 Eigenvalues --- 0.41533 0.41737 0.43844 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 -0.56204 -0.56199 -0.17470 0.17465 0.15441 D76 R18 D1 D29 D35 1 -0.15436 0.12449 -0.11766 0.11763 -0.11195 RFO step: Lambda0=7.256632650D-06 Lambda=-1.89100243D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397539 RMS(Int)= 0.00047600 Iteration 2 RMS(Cart)= 0.00057056 RMS(Int)= 0.00011925 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00051 0.00000 -0.00038 -0.00040 2.61399 R2 2.66663 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.86223 0.00018 0.00000 0.00062 0.00064 2.86288 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 4.34228 0.00051 0.00000 0.02168 0.02168 4.36396 R7 2.61438 0.00051 0.00000 -0.00034 -0.00036 2.61402 R8 2.86223 0.00018 0.00000 0.00065 0.00068 2.86291 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 4.34233 0.00051 0.00000 0.02093 0.02093 4.36325 R11 2.05499 0.00002 0.00000 0.00001 0.00001 2.05500 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R16 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R17 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R18 2.61171 0.00085 0.00000 0.00049 0.00048 2.61219 R19 2.62500 0.00072 0.00000 0.00081 0.00081 2.62581 R20 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R21 2.62503 0.00072 0.00000 0.00069 0.00069 2.62572 R22 2.69057 0.00007 0.00000 -0.00006 -0.00008 2.69049 R23 2.69055 0.00008 0.00000 0.00002 0.00000 2.69055 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R25 2.07829 0.00014 0.00000 0.00206 0.00206 2.08035 A1 2.06816 0.00000 0.00000 0.00067 0.00069 2.06885 A2 2.09644 0.00003 0.00000 0.00033 0.00032 2.09676 A3 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A4 2.10362 -0.00012 0.00000 0.00032 0.00031 2.10393 A5 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A6 1.70794 0.00034 0.00000 -0.00034 -0.00031 1.70763 A7 2.02442 0.00000 0.00000 -0.00024 -0.00021 2.02421 A8 1.64033 -0.00002 0.00000 -0.00112 -0.00116 1.63917 A9 1.72888 -0.00001 0.00000 0.00567 0.00568 1.73456 A10 2.10371 -0.00012 0.00000 0.00014 0.00013 2.10384 A11 2.07907 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A12 1.70787 0.00034 0.00000 -0.00011 -0.00008 1.70779 A13 2.02439 0.00000 0.00000 -0.00023 -0.00020 2.02419 A14 1.64026 -0.00002 0.00000 -0.00089 -0.00093 1.63932 A15 1.72890 -0.00001 0.00000 0.00564 0.00565 1.73455 A16 2.06817 -0.00001 0.00000 0.00062 0.00064 2.06881 A17 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A18 2.09642 0.00003 0.00000 0.00037 0.00036 2.09678 A19 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92354 A20 1.88500 0.00007 0.00000 0.00085 0.00086 1.88586 A21 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A22 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83818 A23 1.93806 0.00002 0.00000 -0.00104 -0.00103 1.93703 A24 1.90355 -0.00002 0.00000 0.00125 0.00125 1.90480 A25 1.96857 0.00000 0.00000 0.00043 0.00041 1.96898 A26 1.92489 -0.00007 0.00000 -0.00134 -0.00134 1.92355 A27 1.88504 0.00007 0.00000 0.00078 0.00078 1.88582 A28 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A29 1.90355 -0.00002 0.00000 0.00126 0.00126 1.90481 A30 1.83821 0.00000 0.00000 -0.00001 -0.00001 1.83821 A31 1.54341 0.00000 0.00000 0.00386 0.00383 1.54724 A32 1.86875 -0.00012 0.00000 -0.00105 -0.00104 1.86771 A33 1.80763 0.00078 0.00000 0.00144 0.00156 1.80919 A34 2.22347 -0.00006 0.00000 -0.00608 -0.00602 2.21745 A35 2.01379 0.00004 0.00000 0.00354 0.00364 2.01743 A36 1.90691 -0.00029 0.00000 0.00026 0.00005 1.90696 A37 1.86879 -0.00012 0.00000 -0.00127 -0.00126 1.86753 A38 1.54358 0.00000 0.00000 0.00349 0.00345 1.54704 A39 1.80748 0.00078 0.00000 0.00153 0.00166 1.80914 A40 2.22344 -0.00006 0.00000 -0.00592 -0.00586 2.21758 A41 1.90691 -0.00029 0.00000 0.00032 0.00010 1.90701 A42 2.01377 0.00004 0.00000 0.00362 0.00373 2.01750 A43 1.86421 0.00037 0.00000 0.00223 0.00141 1.86562 A44 1.86420 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91689 0.00009 0.00000 -0.00177 -0.00160 1.91529 A47 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A48 1.91692 0.00009 0.00000 -0.00184 -0.00168 1.91524 A49 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A50 1.92212 0.00001 0.00000 0.00023 0.00022 1.92234 D1 -0.58830 -0.00023 0.00000 0.00271 0.00271 -0.58559 D2 2.97861 0.00011 0.00000 0.00723 0.00721 2.98582 D3 1.14603 -0.00008 0.00000 0.00125 0.00121 1.14724 D4 2.80308 -0.00020 0.00000 0.00036 0.00037 2.80346 D5 0.08681 0.00014 0.00000 0.00487 0.00487 0.09168 D6 -1.74577 -0.00005 0.00000 -0.00111 -0.00113 -1.74689 D7 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D8 -2.89261 0.00002 0.00000 -0.00244 -0.00243 -2.89504 D9 2.89247 -0.00002 0.00000 0.00249 0.00248 2.89495 D10 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D11 2.73571 0.00020 0.00000 -0.00513 -0.00513 2.73058 D12 -1.54721 0.00020 0.00000 -0.00544 -0.00544 -1.55265 D13 0.55771 0.00022 0.00000 -0.00302 -0.00303 0.55468 D14 -0.81850 -0.00014 0.00000 -0.00987 -0.00987 -0.82837 D15 1.18177 -0.00013 0.00000 -0.01018 -0.01018 1.17159 D16 -2.99650 -0.00011 0.00000 -0.00776 -0.00777 -3.00427 D17 0.96337 -0.00016 0.00000 -0.00409 -0.00410 0.95927 D18 2.96364 -0.00016 0.00000 -0.00440 -0.00441 2.95923 D19 -1.21462 -0.00014 0.00000 -0.00199 -0.00200 -1.21663 D20 -0.99271 0.00011 0.00000 -0.00013 -0.00009 -0.99280 D21 3.04178 0.00020 0.00000 0.00516 0.00514 3.04693 D22 1.02148 0.00009 0.00000 0.00040 0.00026 1.02174 D23 1.12921 0.00003 0.00000 -0.00009 -0.00007 1.12914 D24 -1.11949 0.00012 0.00000 0.00520 0.00517 -1.11432 D25 -3.13979 0.00001 0.00000 0.00044 0.00028 -3.13951 D26 -3.10976 0.00003 0.00000 0.00033 0.00038 -3.10938 D27 0.92473 0.00012 0.00000 0.00562 0.00562 0.93034 D28 -1.09557 0.00001 0.00000 0.00086 0.00073 -1.09484 D29 0.58824 0.00023 0.00000 -0.00242 -0.00242 0.58582 D30 -2.80320 0.00020 0.00000 -0.00007 -0.00008 -2.80328 D31 -2.97854 -0.00011 0.00000 -0.00741 -0.00739 -2.98594 D32 -0.08680 -0.00014 0.00000 -0.00506 -0.00505 -0.09185 D33 -1.14599 0.00008 0.00000 -0.00133 -0.00130 -1.14728 D34 1.74576 0.00005 0.00000 0.00102 0.00105 1.74681 D35 -0.55711 -0.00022 0.00000 0.00199 0.00200 -0.55511 D36 -2.73509 -0.00020 0.00000 0.00409 0.00409 -2.73100 D37 1.54784 -0.00020 0.00000 0.00437 0.00437 1.55222 D38 2.99697 0.00011 0.00000 0.00719 0.00720 3.00417 D39 0.81898 0.00014 0.00000 0.00929 0.00930 0.82828 D40 -1.18126 0.00013 0.00000 0.00957 0.00957 -1.17169 D41 1.21511 0.00014 0.00000 0.00134 0.00135 1.21646 D42 -0.96288 0.00016 0.00000 0.00344 0.00345 -0.95943 D43 -2.96312 0.00016 0.00000 0.00372 0.00372 -2.95940 D44 -3.04131 -0.00020 0.00000 -0.00578 -0.00576 -3.04708 D45 0.99321 -0.00011 0.00000 -0.00051 -0.00054 0.99267 D46 -1.02103 -0.00009 0.00000 -0.00102 -0.00088 -1.02190 D47 1.11990 -0.00012 0.00000 -0.00572 -0.00569 1.11421 D48 -1.12876 -0.00003 0.00000 -0.00045 -0.00048 -1.12924 D49 3.14019 -0.00001 0.00000 -0.00096 -0.00081 3.13938 D50 -0.92428 -0.00012 0.00000 -0.00619 -0.00619 -0.93047 D51 3.11025 -0.00003 0.00000 -0.00092 -0.00097 3.10927 D52 1.09601 -0.00001 0.00000 -0.00143 -0.00131 1.09470 D53 -0.00040 0.00000 0.00000 0.00065 0.00065 0.00025 D54 2.17037 -0.00007 0.00000 -0.00161 -0.00161 2.16876 D55 -2.09474 -0.00007 0.00000 -0.00147 -0.00146 -2.09620 D56 -2.17121 0.00007 0.00000 0.00295 0.00295 -2.16826 D57 -0.00043 0.00000 0.00000 0.00069 0.00069 0.00025 D58 2.01765 0.00000 0.00000 0.00083 0.00083 2.01847 D59 2.09388 0.00007 0.00000 0.00286 0.00285 2.09673 D60 -2.01853 0.00000 0.00000 0.00059 0.00059 -2.01794 D61 -0.00045 0.00000 0.00000 0.00074 0.00074 0.00028 D62 -0.00028 0.00000 0.00000 0.00036 0.00036 0.00008 D63 1.77080 -0.00013 0.00000 0.00121 0.00120 1.77199 D64 -1.94701 -0.00071 0.00000 -0.00093 -0.00098 -1.94799 D65 -1.77110 0.00013 0.00000 -0.00110 -0.00109 -1.77219 D66 -0.00002 0.00000 0.00000 -0.00025 -0.00025 -0.00027 D67 2.56536 -0.00058 0.00000 -0.00239 -0.00243 2.56293 D68 1.94660 0.00071 0.00000 0.00163 0.00167 1.94827 D69 -2.56551 0.00058 0.00000 0.00247 0.00251 -2.56300 D70 -0.00013 0.00000 0.00000 0.00033 0.00033 0.00021 D71 1.93593 0.00018 0.00000 0.04138 0.04136 1.97729 D72 -2.69303 0.00058 0.00000 0.04750 0.04756 -2.64548 D73 -0.05099 0.00006 0.00000 0.04176 0.04176 -0.00923 D74 -1.93570 -0.00018 0.00000 -0.04173 -0.04171 -1.97741 D75 0.05119 -0.00006 0.00000 -0.04229 -0.04229 0.00890 D76 2.69314 -0.00058 0.00000 -0.04750 -0.04755 2.64559 D77 0.08172 -0.00009 0.00000 -0.06716 -0.06715 0.01457 D78 -2.00466 -0.00016 0.00000 -0.06485 -0.06475 -2.06941 D79 2.16370 -0.00022 0.00000 -0.06460 -0.06469 2.09901 D80 -0.08179 0.00009 0.00000 0.06736 0.06735 -0.01445 D81 2.00457 0.00016 0.00000 0.06509 0.06499 2.06956 D82 -2.16378 0.00022 0.00000 0.06480 0.06489 -2.09889 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179032 0.001800 NO RMS Displacement 0.023933 0.001200 NO Predicted change in Energy=-9.468160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388120 0.543659 0.065331 2 6 0 -1.037840 1.204502 -1.098285 3 6 0 -1.038134 -1.528568 -1.098494 4 6 0 -1.388238 -0.867832 0.065258 5 1 0 -1.872431 1.083897 0.875368 6 1 0 -1.872618 -1.408085 0.875242 7 6 0 -0.002725 0.617055 -2.035611 8 1 0 -0.143934 1.010354 -3.051326 9 1 0 0.986112 0.977254 -1.719683 10 6 0 -0.002754 -0.941171 -2.035588 11 1 0 -0.143722 -1.334482 -3.051329 12 1 0 0.985973 -1.301412 -1.719374 13 1 0 -1.175337 -2.607283 -1.155178 14 1 0 -1.174972 2.283230 -1.154879 15 6 0 -2.825664 -0.853142 -2.394532 16 1 0 -2.469251 -1.504321 -3.180108 17 6 0 -2.825760 0.529171 -2.394495 18 1 0 -2.469258 1.180543 -3.179860 19 8 0 -3.932782 -1.311591 -1.691058 20 8 0 -3.932737 0.987488 -1.690807 21 6 0 -4.635024 -0.162105 -1.229975 22 1 0 -4.666319 -0.162197 -0.133370 23 1 0 -5.657340 -0.162045 -1.638383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383261 0.000000 3 C 2.402312 2.733071 0.000000 4 C 1.411491 2.402328 1.383281 0.000000 5 H 1.087462 2.146251 3.378928 2.167940 0.000000 6 H 2.167948 3.378946 2.146279 1.087461 2.491982 7 C 2.517670 1.514971 2.560070 2.922017 3.491066 8 H 3.388120 2.156648 3.325549 3.845644 4.290925 9 H 3.001875 2.129356 3.280639 3.496841 3.862244 10 C 2.921954 2.560049 1.514989 2.517637 4.008772 11 H 3.845713 3.325698 2.156666 3.388171 4.925032 12 H 3.496537 3.280423 2.129343 3.001630 4.537935 13 H 3.385757 3.814689 1.088881 2.135529 4.270113 14 H 2.135521 1.088880 3.814670 3.385765 2.459015 15 C 3.173092 3.018356 2.308934 2.849031 3.918292 16 H 3.986971 3.704139 2.526223 3.479384 4.847881 17 C 2.849169 2.309306 3.018198 3.173086 3.450878 18 H 3.479332 2.526359 3.703983 3.986883 4.100051 19 O 3.605852 3.881082 2.962634 3.123504 4.070621 20 O 3.123473 2.962872 3.880735 3.605614 3.292326 21 C 3.566274 3.850285 3.849951 3.566132 3.690110 22 H 3.359212 3.995596 3.995267 3.359046 3.221197 23 H 4.650473 4.847570 4.847260 4.650350 4.711353 6 7 8 9 10 6 H 0.000000 7 C 4.008835 0.000000 8 H 4.924950 1.098318 0.000000 9 H 4.538262 1.098796 1.746817 0.000000 10 C 3.491035 1.558226 2.204565 2.181286 0.000000 11 H 4.290975 2.204554 2.344836 2.897228 1.098315 12 H 3.861988 2.181294 2.897421 2.278666 1.098793 13 H 2.459041 3.542108 4.212656 4.223675 2.219459 14 H 4.270118 2.219457 2.505945 2.587442 3.542104 15 C 3.450750 3.203012 3.331017 4.281986 2.847000 16 H 4.100134 3.448747 3.427430 4.497842 2.776809 17 C 3.918242 2.847112 2.802705 3.896988 3.203136 18 H 4.847765 2.776799 2.335084 3.756731 3.448865 19 O 3.292337 4.391326 4.647272 5.425417 3.962453 20 O 4.070315 3.962462 4.025738 4.918945 4.391283 21 C 3.689890 4.765956 4.986168 5.756312 4.765908 22 H 3.220916 5.096554 5.508295 5.980361 5.096476 23 H 4.711161 5.721840 5.811073 6.740924 5.721813 11 12 13 14 15 11 H 0.000000 12 H 1.746828 0.000000 13 H 2.505921 2.587446 0.000000 14 H 4.212818 4.223504 4.890512 0.000000 15 C 2.802835 3.896839 2.708613 3.754777 0.000000 16 H 2.335276 3.756792 2.644065 4.485783 1.080831 17 C 3.331361 4.282071 3.754617 2.708961 1.382313 18 H 3.427826 4.497971 4.485665 2.644172 2.208991 19 O 4.025897 4.918847 3.093459 4.562428 1.389519 20 O 4.647494 5.425273 4.562075 3.093774 2.260256 21 C 4.986341 5.756139 4.237207 4.237601 2.259980 22 H 5.508414 5.980102 4.382863 4.383275 2.996376 23 H 5.811283 6.740795 5.128452 5.128817 3.011273 16 17 18 19 20 16 H 0.000000 17 C 2.208931 0.000000 18 H 2.684864 1.080823 0.000000 19 O 2.096745 2.260249 3.251026 0.000000 20 O 3.250988 1.389471 2.096741 2.299079 0.000000 21 C 3.208604 2.259957 3.208629 1.423748 1.423775 22 H 3.988862 2.996387 3.988876 2.070163 2.070152 23 H 3.787154 3.011200 3.787157 2.073241 2.073265 21 22 23 21 C 0.000000 22 H 1.097052 0.000000 23 H 1.100875 1.801995 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 -0.795524 -0.705917 1.472132 2 6 0 -1.092198 -1.366562 0.293597 3 6 0 -1.091806 1.366508 0.293838 4 6 0 -0.795357 0.705574 1.472290 5 1 0 -0.348815 -1.246301 2.303402 6 1 0 -0.348541 1.245680 2.303682 7 6 0 -2.083305 -0.778926 -0.690032 8 1 0 -1.895766 -1.172070 -1.698282 9 1 0 -3.085578 -1.139136 -0.419753 10 6 0 -2.083227 0.779300 -0.689758 11 1 0 -1.895902 1.172766 -1.697920 12 1 0 -3.085380 1.139530 -0.419074 13 1 0 -0.952117 2.445226 0.243666 14 1 0 -0.952654 -2.445286 0.243167 15 6 0 0.753151 0.691216 -0.919131 16 1 0 0.433089 1.342533 -1.720093 17 6 0 0.753201 -0.691097 -0.919310 18 1 0 0.432999 -1.342331 -1.720274 19 8 0 1.826924 1.149510 -0.165646 20 8 0 1.826794 -1.149569 -0.165765 21 6 0 2.507288 -0.000076 0.326913 22 1 0 2.488357 -0.000159 1.423801 23 1 0 3.547226 -0.000112 -0.034274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294462 1.0021126 0.9342583 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 648.8461815706 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000123 0.002196 0.000038 Ang= -0.25 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) = -500.490277431 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 0.000114684 0.000065974 -0.000096720 2 6 0.000049342 0.000025400 0.000087593 3 6 0.000057705 -0.000021730 0.000093815 4 6 0.000113295 -0.000067923 -0.000101522 5 1 -0.000005249 0.000016207 -0.000026657 6 1 -0.000007023 -0.000015585 -0.000027329 7 6 -0.000066068 -0.000081233 -0.000035886 8 1 0.000024716 -0.000015666 0.000010042 9 1 -0.000042255 -0.000015050 0.000016331 10 6 -0.000072909 0.000078899 -0.000036516 11 1 0.000024605 0.000015305 0.000009488 12 1 -0.000041568 0.000015297 0.000016472 13 1 -0.000003627 0.000012993 -0.000035103 14 1 -0.000001302 -0.000012465 -0.000033664 15 6 -0.000102263 0.000199617 -0.000095145 16 1 0.000049556 -0.000072341 0.000106224 17 6 -0.000084210 -0.000200731 -0.000082202 18 1 0.000048377 0.000072124 0.000103941 19 8 0.000062867 0.000157184 0.000189804 20 8 0.000047152 -0.000159775 0.000188296 21 6 -0.000011105 0.000003376 0.000306071 22 1 -0.000162675 -0.000000104 -0.000376402 23 1 0.000007954 0.000000229 -0.000180930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376402 RMS 0.000099834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371212 RMS 0.000069618 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 --- -0.03892 0.00021 0.00083 0.00189 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02833 0.03215 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05472 0.07200 0.07202 0.07503 Eigenvalues --- 0.07547 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09514 0.10052 0.10656 0.10970 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.18999 Eigenvalues --- 0.23519 0.25513 0.25891 0.26095 0.28657 Eigenvalues --- 0.29782 0.29951 0.30414 0.31511 0.31904 Eigenvalues --- 0.32073 0.32720 0.33949 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37482 0.38795 0.39112 Eigenvalues --- 0.41531 0.41722 0.43834 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 -0.56177 -0.56177 -0.17447 0.17444 0.15281 D76 R18 D1 D29 D35 1 -0.15275 0.12459 -0.11764 0.11762 -0.11191 RFO step: Lambda0=2.261953998D-07 Lambda=-1.57019379D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03959070 RMS(Int)= 0.00177505 Iteration 2 RMS(Cart)= 0.00214057 RMS(Int)= 0.00050347 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61399 -0.00015 0.00000 0.00021 0.00013 2.61411 R2 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R3 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R4 2.86288 -0.00005 0.00000 0.00002 0.00013 2.86301 R5 2.05769 -0.00001 0.00000 0.00010 0.00010 2.05778 R6 4.36396 0.00002 0.00000 -0.00687 -0.00691 4.35705 R7 2.61402 -0.00015 0.00000 -0.00021 -0.00029 2.61373 R8 2.86291 -0.00005 0.00000 -0.00030 -0.00018 2.86273 R9 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05776 R10 4.36325 0.00002 0.00000 0.00070 0.00066 4.36392 R11 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05468 R12 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R13 2.07642 -0.00004 0.00000 -0.00021 -0.00021 2.07622 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00060 2.94402 R15 2.07551 -0.00002 0.00000 0.00011 0.00011 2.07562 R16 2.07642 -0.00004 0.00000 -0.00014 -0.00014 2.07627 R17 2.04247 -0.00002 0.00000 0.00047 0.00047 2.04295 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61218 R19 2.62581 0.00005 0.00000 -0.00044 -0.00042 2.62539 R20 2.04246 -0.00002 0.00000 0.00064 0.00064 2.04310 R21 2.62572 0.00005 0.00000 0.00051 0.00056 2.62628 R22 2.69049 -0.00011 0.00000 -0.00246 -0.00255 2.68794 R23 2.69055 -0.00012 0.00000 -0.00300 -0.00308 2.68747 R24 2.07313 -0.00037 0.00000 -0.00254 -0.00254 2.07059 R25 2.08035 0.00006 0.00000 0.00404 0.00404 2.08439 A1 2.06885 0.00000 0.00000 -0.00041 -0.00033 2.06853 A2 2.09676 -0.00003 0.00000 0.00050 0.00046 2.09722 A3 2.09069 0.00002 0.00000 0.00054 0.00049 2.09118 A4 2.10393 -0.00002 0.00000 0.00021 0.00017 2.10410 A5 2.07730 0.00002 0.00000 -0.00020 -0.00031 2.07699 A6 1.70763 0.00006 0.00000 -0.00210 -0.00197 1.70565 A7 2.02421 0.00000 0.00000 -0.00103 -0.00088 2.02333 A8 1.63917 -0.00007 0.00000 0.00303 0.00286 1.64203 A9 1.73456 0.00000 0.00000 0.00164 0.00167 1.73623 A10 2.10384 -0.00002 0.00000 0.00118 0.00114 2.10498 A11 2.07728 0.00002 0.00000 0.00002 -0.00009 2.07719 A12 1.70779 0.00006 0.00000 -0.00386 -0.00374 1.70405 A13 2.02419 0.00000 0.00000 -0.00081 -0.00066 2.02353 A14 1.63932 -0.00007 0.00000 0.00135 0.00118 1.64051 A15 1.73455 0.00000 0.00000 0.00174 0.00177 1.73633 A16 2.06881 0.00000 0.00000 0.00008 0.00016 2.06897 A17 2.09071 0.00002 0.00000 0.00041 0.00035 2.09106 A18 2.09678 -0.00003 0.00000 0.00028 0.00024 2.09702 A19 1.92354 0.00002 0.00000 -0.00017 -0.00016 1.92338 A20 1.88586 -0.00003 0.00000 -0.00013 -0.00012 1.88574 A21 1.96897 0.00001 0.00000 0.00002 -0.00003 1.96894 A22 1.83818 0.00001 0.00000 0.00005 0.00004 1.83822 A23 1.93703 -0.00001 0.00000 -0.00013 -0.00009 1.93695 A24 1.90480 0.00000 0.00000 0.00038 0.00037 1.90517 A25 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96893 A26 1.92355 0.00002 0.00000 -0.00025 -0.00023 1.92332 A27 1.88582 -0.00003 0.00000 0.00021 0.00023 1.88605 A28 1.93702 -0.00001 0.00000 0.00001 0.00005 1.93707 A29 1.90481 0.00000 0.00000 0.00025 0.00023 1.90505 A30 1.83821 0.00001 0.00000 -0.00022 -0.00022 1.83798 A31 1.54724 -0.00014 0.00000 -0.00222 -0.00233 1.54491 A32 1.86771 0.00000 0.00000 -0.00085 -0.00083 1.86688 A33 1.80919 0.00017 0.00000 -0.00703 -0.00649 1.80270 A34 2.21745 0.00009 0.00000 0.00154 0.00177 2.21923 A35 2.01743 -0.00004 0.00000 0.00446 0.00493 2.02236 A36 1.90696 -0.00005 0.00000 -0.00042 -0.00133 1.90563 A37 1.86753 0.00000 0.00000 0.00105 0.00107 1.86860 A38 1.54704 -0.00014 0.00000 0.00027 0.00016 1.54720 A39 1.80914 0.00017 0.00000 -0.00675 -0.00621 1.80293 A40 2.21758 0.00008 0.00000 0.00017 0.00042 2.21799 A41 1.90701 -0.00006 0.00000 -0.00104 -0.00193 1.90508 A42 2.01750 -0.00004 0.00000 0.00372 0.00419 2.02169 A43 1.86562 0.00011 0.00000 0.00163 -0.00188 1.86374 A44 1.86561 0.00010 0.00000 0.00172 -0.00172 1.86389 A45 1.87945 -0.00010 0.00000 0.00052 -0.00221 1.87724 A46 1.91529 0.00006 0.00000 -0.00226 -0.00155 1.91374 A47 1.91552 -0.00001 0.00000 0.00208 0.00272 1.91824 A48 1.91524 0.00006 0.00000 -0.00174 -0.00102 1.91422 A49 1.91552 -0.00001 0.00000 0.00209 0.00273 1.91825 A50 1.92234 0.00000 0.00000 -0.00066 -0.00070 1.92164 D1 -0.58559 0.00000 0.00000 -0.00020 -0.00021 -0.58580 D2 2.98582 0.00000 0.00000 0.00273 0.00267 2.98849 D3 1.14724 -0.00004 0.00000 0.00214 0.00200 1.14924 D4 2.80346 0.00002 0.00000 -0.00314 -0.00310 2.80036 D5 0.09168 0.00001 0.00000 -0.00021 -0.00022 0.09146 D6 -1.74689 -0.00003 0.00000 -0.00080 -0.00089 -1.74779 D7 -0.00007 0.00000 0.00000 0.00063 0.00063 0.00056 D8 -2.89504 0.00002 0.00000 -0.00288 -0.00282 -2.89786 D9 2.89495 -0.00002 0.00000 0.00356 0.00351 2.89846 D10 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D11 2.73058 0.00001 0.00000 0.00129 0.00129 2.73187 D12 -1.55265 0.00001 0.00000 0.00118 0.00119 -1.55146 D13 0.55468 0.00000 0.00000 0.00158 0.00155 0.55623 D14 -0.82837 0.00002 0.00000 -0.00137 -0.00138 -0.82974 D15 1.17159 0.00002 0.00000 -0.00148 -0.00148 1.17011 D16 -3.00427 0.00001 0.00000 -0.00108 -0.00112 -3.00539 D17 0.95927 -0.00002 0.00000 0.00185 0.00182 0.96109 D18 2.95923 -0.00001 0.00000 0.00174 0.00172 2.96095 D19 -1.21663 -0.00002 0.00000 0.00214 0.00208 -1.21455 D20 -0.99280 0.00003 0.00000 -0.00055 -0.00039 -0.99319 D21 3.04693 -0.00001 0.00000 -0.00106 -0.00112 3.04580 D22 1.02174 0.00005 0.00000 -0.00435 -0.00493 1.01681 D23 1.12914 0.00001 0.00000 -0.00007 0.00004 1.12918 D24 -1.11432 -0.00003 0.00000 -0.00058 -0.00070 -1.11502 D25 -3.13951 0.00002 0.00000 -0.00387 -0.00450 3.13918 D26 -3.10938 0.00000 0.00000 -0.00019 0.00004 -3.10934 D27 0.93034 -0.00004 0.00000 -0.00070 -0.00069 0.92965 D28 -1.09484 0.00001 0.00000 -0.00399 -0.00450 -1.09934 D29 0.58582 0.00000 0.00000 -0.00219 -0.00218 0.58363 D30 -2.80328 -0.00002 0.00000 0.00134 0.00130 -2.80198 D31 -2.98594 0.00000 0.00000 -0.00137 -0.00131 -2.98725 D32 -0.09185 -0.00001 0.00000 0.00216 0.00218 -0.08967 D33 -1.14728 0.00004 0.00000 -0.00168 -0.00153 -1.14881 D34 1.74681 0.00003 0.00000 0.00186 0.00195 1.74876 D35 -0.55511 0.00000 0.00000 0.00333 0.00336 -0.55175 D36 -2.73100 -0.00001 0.00000 0.00351 0.00352 -2.72748 D37 1.55222 -0.00001 0.00000 0.00378 0.00378 1.55599 D38 3.00417 -0.00001 0.00000 0.00236 0.00239 3.00656 D39 0.82828 -0.00002 0.00000 0.00254 0.00255 0.83083 D40 -1.17169 -0.00002 0.00000 0.00281 0.00281 -1.16888 D41 1.21646 0.00003 0.00000 -0.00016 -0.00010 1.21637 D42 -0.95943 0.00002 0.00000 0.00003 0.00006 -0.95937 D43 -2.95940 0.00001 0.00000 0.00030 0.00032 -2.95908 D44 -3.04708 0.00001 0.00000 0.00309 0.00315 -3.04393 D45 0.99267 -0.00003 0.00000 0.00246 0.00230 0.99496 D46 -1.02190 -0.00005 0.00000 0.00647 0.00706 -1.01485 D47 1.11421 0.00003 0.00000 0.00225 0.00236 1.11657 D48 -1.12924 -0.00001 0.00000 0.00162 0.00151 -1.12773 D49 3.13938 -0.00003 0.00000 0.00563 0.00627 -3.13754 D50 -0.93047 0.00004 0.00000 0.00250 0.00249 -0.92798 D51 3.10927 0.00000 0.00000 0.00186 0.00163 3.11091 D52 1.09470 -0.00002 0.00000 0.00588 0.00639 1.10110 D53 0.00025 0.00000 0.00000 -0.00289 -0.00289 -0.00264 D54 2.16876 0.00003 0.00000 -0.00321 -0.00320 2.16556 D55 -2.09620 0.00002 0.00000 -0.00332 -0.00330 -2.09950 D56 -2.16826 -0.00003 0.00000 -0.00257 -0.00259 -2.17085 D57 0.00025 0.00000 0.00000 -0.00290 -0.00290 -0.00265 D58 2.01847 0.00000 0.00000 -0.00301 -0.00300 2.01547 D59 2.09673 -0.00002 0.00000 -0.00278 -0.00281 2.09393 D60 -2.01794 0.00000 0.00000 -0.00311 -0.00312 -2.02106 D61 0.00028 0.00000 0.00000 -0.00322 -0.00322 -0.00294 D62 0.00008 0.00000 0.00000 -0.00112 -0.00112 -0.00104 D63 1.77199 -0.00014 0.00000 0.00020 0.00018 1.77218 D64 -1.94799 -0.00018 0.00000 0.00666 0.00643 -1.94155 D65 -1.77219 0.00015 0.00000 0.00184 0.00186 -1.77033 D66 -0.00027 0.00000 0.00000 0.00316 0.00316 0.00289 D67 2.56293 -0.00003 0.00000 0.00962 0.00941 2.57234 D68 1.94827 0.00017 0.00000 -0.00988 -0.00966 1.93862 D69 -2.56300 0.00003 0.00000 -0.00855 -0.00835 -2.57135 D70 0.00021 0.00000 0.00000 -0.00210 -0.00210 -0.00190 D71 1.97729 0.00013 0.00000 0.08364 0.08347 2.06076 D72 -2.64548 0.00005 0.00000 0.07885 0.07892 -2.56656 D73 -0.00923 0.00007 0.00000 0.08822 0.08811 0.07888 D74 -1.97741 -0.00013 0.00000 -0.08236 -0.08220 -2.05961 D75 0.00890 -0.00006 0.00000 -0.08491 -0.08481 -0.07590 D76 2.64559 -0.00005 0.00000 -0.08035 -0.08044 2.56515 D77 0.01457 -0.00011 0.00000 -0.13913 -0.13904 -0.12447 D78 -2.06941 -0.00016 0.00000 -0.13606 -0.13563 -2.20504 D79 2.09901 -0.00019 0.00000 -0.13512 -0.13551 1.96350 D80 -0.01445 0.00010 0.00000 0.13788 0.13779 0.12334 D81 2.06956 0.00016 0.00000 0.13448 0.13405 2.20361 D82 -2.09889 0.00019 0.00000 0.13389 0.13427 -1.96462 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302015 0.001800 NO RMS Displacement 0.039476 0.001200 NO Predicted change in Energy=-9.050259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359434 0.543147 0.072124 2 6 0 -1.024332 1.203797 -1.096143 3 6 0 -1.021785 -1.528836 -1.095395 4 6 0 -1.358392 -0.868149 0.072180 5 1 0 -1.831370 1.083433 0.889149 6 1 0 -1.829591 -1.408962 0.889301 7 6 0 -0.000479 0.617024 -2.046287 8 1 0 -0.154175 1.010953 -3.059976 9 1 0 0.991878 0.977356 -1.742145 10 6 0 -0.000510 -0.940887 -2.047348 11 1 0 -0.156903 -1.333559 -3.061137 12 1 0 0.992789 -1.301558 -1.746596 13 1 0 -1.157697 -2.607879 -1.149653 14 1 0 -1.160717 2.282798 -1.150256 15 6 0 -2.830363 -0.853324 -2.362490 16 1 0 -2.485558 -1.506545 -3.151888 17 6 0 -2.829063 0.528979 -2.362474 18 1 0 -2.484967 1.180554 -3.153646 19 8 0 -3.920401 -1.308843 -1.631415 20 8 0 -3.920203 0.985974 -1.633072 21 6 0 -4.671706 -0.160942 -1.255813 22 1 0 -4.826138 -0.160410 -0.171042 23 1 0 -5.643756 -0.161204 -1.777111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383330 0.000000 3 C 2.402129 2.732635 0.000000 4 C 1.411296 2.401985 1.383128 0.000000 5 H 1.087273 2.146435 3.379023 2.167907 0.000000 6 H 2.167845 3.378896 2.146145 1.087287 2.492396 7 C 2.517912 1.515041 2.559683 2.921911 3.490914 8 H 3.388442 2.156618 3.326086 3.845979 4.291133 9 H 3.001463 2.129248 3.279348 3.495916 3.860789 10 C 2.922531 2.559818 1.514893 2.518239 4.009106 11 H 3.845183 3.324426 2.156454 3.387899 4.924475 12 H 3.499090 3.281565 2.129372 3.003971 4.539957 13 H 3.385617 3.814384 1.088921 2.135373 4.270403 14 H 2.135436 1.088932 3.814560 3.385541 2.459151 15 C 3.168771 3.016145 2.309286 2.845090 3.914355 16 H 3.982919 3.702327 2.524340 3.474575 4.844165 17 C 2.843813 2.305651 3.017672 3.168971 3.446137 18 H 3.475443 2.523354 3.703795 3.984007 4.096439 19 O 3.590329 3.871316 2.955959 3.108109 4.054661 20 O 3.108268 2.953271 3.874816 3.592845 3.276328 21 C 3.637348 3.897608 3.901128 3.638923 3.770523 22 H 3.545724 4.143743 4.147304 3.547579 3.411713 23 H 4.719236 4.864774 4.868036 4.720593 4.815844 6 7 8 9 10 6 H 0.000000 7 C 4.008483 0.000000 8 H 4.925422 1.098348 0.000000 9 H 4.536486 1.098687 1.746781 0.000000 10 C 3.491208 1.557911 2.204247 2.181201 0.000000 11 H 4.290633 2.204351 2.344513 2.898235 1.098371 12 H 3.863330 2.181135 2.896238 2.278918 1.098717 13 H 2.458898 3.541625 4.213352 4.222041 2.218964 14 H 4.270395 2.218970 2.505544 2.586151 3.541609 15 C 3.447379 3.204708 3.335265 4.283193 2.848692 16 H 4.095244 3.450727 3.432432 4.499967 2.777668 17 C 3.915175 2.847563 2.806035 3.896850 3.203204 18 H 4.845671 2.777858 2.338831 3.757935 3.449192 19 O 3.276510 4.387126 4.648300 5.419359 3.959032 20 O 4.058170 3.958675 4.027362 4.913299 4.387301 21 C 3.773153 4.801088 5.003642 5.797278 4.801553 22 H 3.415041 5.235259 5.616518 6.132878 5.236063 23 H 4.818143 5.703041 5.758054 6.732695 5.703258 11 12 13 14 15 11 H 0.000000 12 H 1.746664 0.000000 13 H 2.505844 2.586002 0.000000 14 H 4.211549 4.223839 4.890678 0.000000 15 C 2.804660 3.898298 2.710581 3.753997 0.000000 16 H 2.336834 3.757096 2.642934 4.485628 1.081081 17 C 3.331308 4.282140 3.755567 2.707163 1.382304 18 H 3.427711 4.498384 4.486631 2.642377 2.209499 19 O 4.025994 4.914546 3.090651 4.554915 1.389299 20 O 4.645646 5.420626 4.558610 3.087009 2.258943 21 C 5.001767 5.798999 4.283344 4.279025 2.257139 22 H 5.615219 6.135512 4.517217 4.512587 3.043961 23 H 5.755753 6.733875 5.148267 5.144291 2.955822 16 17 18 19 20 16 H 0.000000 17 C 2.210097 0.000000 18 H 2.687100 1.081160 0.000000 19 O 2.099928 2.258994 3.251885 0.000000 20 O 3.252332 1.389769 2.099979 2.294818 0.000000 21 C 3.191394 2.257438 3.191115 1.422397 1.422146 22 H 4.021920 3.044001 4.021840 2.066869 2.066990 23 H 3.697860 2.956602 3.697717 2.075634 2.075427 21 22 23 21 C 0.000000 22 H 1.095709 0.000000 23 H 1.103010 1.802209 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 -0.809867 -0.703760 1.471466 2 6 0 -1.097720 -1.366014 0.291567 3 6 0 -1.101752 1.366616 0.288855 4 6 0 -0.811663 0.707533 1.469746 5 1 0 -0.370629 -1.242786 2.307339 6 1 0 -0.373741 1.249606 2.304357 7 6 0 -2.083147 -0.780983 -0.699404 8 1 0 -1.888903 -1.176045 -1.705667 9 1 0 -3.086660 -1.141525 -0.434670 10 6 0 -2.083903 0.776925 -0.702378 11 1 0 -1.887380 1.168464 -1.709599 12 1 0 -3.088607 1.137381 -0.441954 13 1 0 -0.964357 2.445672 0.238739 14 1 0 -0.958709 -2.445000 0.244267 15 6 0 0.756319 0.690628 -0.904213 16 1 0 0.442949 1.342695 -1.707547 17 6 0 0.755756 -0.691675 -0.902551 18 1 0 0.443860 -1.344404 -1.706026 19 8 0 1.816066 1.147662 -0.130775 20 8 0 1.817158 -1.147156 -0.129619 21 6 0 2.552393 0.000652 0.275925 22 1 0 2.663405 0.001518 1.365995 23 1 0 3.544474 0.000850 -0.206160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400393 0.9974975 0.9283915 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 648.5661373734 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000658 0.000516 -0.000256 Ang= 0.10 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) = -500.490425479 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000101064 0.000197738 -0.000169475 2 6 0.000054932 0.000037620 0.000176150 3 6 -0.000016161 -0.000065503 0.000106326 4 6 0.000113925 -0.000177690 -0.000107888 5 1 -0.000139869 -0.000005664 -0.000063569 6 1 -0.000129134 0.000003031 -0.000060224 7 6 -0.000236414 -0.000066709 -0.000068808 8 1 -0.000007617 -0.000020824 0.000004298 9 1 -0.000002919 0.000023271 0.000034040 10 6 -0.000177903 0.000078316 -0.000064416 11 1 -0.000008115 0.000022105 0.000007592 12 1 -0.000009031 -0.000024564 0.000032478 13 1 -0.000022768 0.000009796 -0.000003972 14 1 -0.000048664 -0.000015676 -0.000020258 15 6 0.000219540 -0.000040701 -0.000543320 16 1 0.000183187 0.000021215 0.000068239 17 6 0.000030011 0.000045749 -0.000637074 18 1 0.000206281 -0.000014103 0.000094921 19 8 -0.000258654 -0.000456521 0.000786798 20 8 -0.000113778 0.000486472 0.000793515 21 6 -0.000051368 -0.000036934 0.000166933 22 1 0.000089288 0.000005102 -0.000217493 23 1 0.000224166 -0.000005525 -0.000314792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793515 RMS 0.000215327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483400 RMS 0.000107524 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00008 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02833 0.03216 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05472 0.07200 0.07202 0.07503 Eigenvalues --- 0.07547 0.07929 0.08524 0.09190 0.09483 Eigenvalues --- 0.09509 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18988 Eigenvalues --- 0.23390 0.25510 0.25890 0.25956 0.28656 Eigenvalues --- 0.29607 0.29902 0.30413 0.31510 0.31903 Eigenvalues --- 0.32029 0.32719 0.33947 0.35269 0.35271 Eigenvalues --- 0.35973 0.36063 0.37397 0.38794 0.39099 Eigenvalues --- 0.41528 0.41660 0.43832 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56172 -0.56161 -0.17491 0.17479 -0.15244 D72 R18 D29 D1 D35 1 0.15238 0.12435 0.11769 -0.11766 -0.11199 RFO step: Lambda0=4.508927488D-09 Lambda=-4.56822103D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05927670 RMS(Int)= 0.03319434 Iteration 2 RMS(Cart)= 0.04501808 RMS(Int)= 0.00466141 Iteration 3 RMS(Cart)= 0.00281487 RMS(Int)= 0.00393253 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00393253 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00393253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61411 -0.00018 0.00000 -0.00301 -0.00347 2.61065 R2 2.66696 0.00020 0.00000 -0.00037 -0.00133 2.66563 R3 2.05465 0.00001 0.00000 -0.00072 -0.00072 2.05393 R4 2.86301 -0.00011 0.00000 -0.00202 -0.00114 2.86187 R5 2.05778 -0.00001 0.00000 0.00002 0.00002 2.05781 R6 4.35705 -0.00028 0.00000 0.00948 0.00904 4.36609 R7 2.61373 -0.00014 0.00000 0.00059 0.00012 2.61386 R8 2.86273 -0.00009 0.00000 0.00040 0.00131 2.86405 R9 2.05776 -0.00001 0.00000 0.00024 0.00024 2.05800 R10 4.36392 -0.00028 0.00000 -0.05054 -0.05089 4.31303 R11 2.05468 0.00001 0.00000 -0.00098 -0.00098 2.05369 R12 2.07558 -0.00001 0.00000 0.00031 0.00031 2.07589 R13 2.07622 0.00001 0.00000 0.00041 0.00041 2.07662 R14 2.94402 0.00002 0.00000 -0.00047 0.00184 2.94586 R15 2.07562 -0.00001 0.00000 0.00005 0.00005 2.07567 R16 2.07627 0.00001 0.00000 -0.00016 -0.00016 2.07612 R17 2.04295 0.00000 0.00000 0.00196 0.00196 2.04491 R18 2.61218 0.00021 0.00000 0.00174 0.00121 2.61339 R19 2.62539 0.00048 0.00000 0.01124 0.01182 2.63722 R20 2.04310 -0.00001 0.00000 0.00064 0.00064 2.04373 R21 2.62628 0.00040 0.00000 0.00321 0.00315 2.62943 R22 2.68794 0.00004 0.00000 -0.00733 -0.00774 2.68020 R23 2.68747 0.00009 0.00000 -0.00272 -0.00364 2.68382 R24 2.07059 -0.00023 0.00000 -0.00727 -0.00727 2.06332 R25 2.08439 -0.00005 0.00000 0.00950 0.00950 2.09389 A1 2.06853 0.00002 0.00000 0.00180 0.00245 2.07098 A2 2.09722 -0.00003 0.00000 -0.00083 -0.00113 2.09610 A3 2.09118 0.00000 0.00000 -0.00104 -0.00147 2.08971 A4 2.10410 0.00000 0.00000 0.00652 0.00609 2.11019 A5 2.07699 0.00001 0.00000 0.00026 -0.00054 2.07645 A6 1.70565 -0.00004 0.00000 -0.01833 -0.01750 1.68816 A7 2.02333 0.00003 0.00000 0.00082 0.00193 2.02525 A8 1.64203 -0.00005 0.00000 0.00034 -0.00091 1.64112 A9 1.73623 -0.00001 0.00000 0.00052 0.00083 1.73706 A10 2.10498 -0.00001 0.00000 -0.00017 -0.00056 2.10442 A11 2.07719 0.00001 0.00000 -0.00181 -0.00251 2.07469 A12 1.70405 -0.00004 0.00000 -0.00457 -0.00374 1.70030 A13 2.02353 0.00004 0.00000 -0.00136 -0.00026 2.02327 A14 1.64051 -0.00005 0.00000 0.01199 0.01075 1.65126 A15 1.73633 0.00001 0.00000 0.00094 0.00121 1.73754 A16 2.06897 0.00001 0.00000 -0.00198 -0.00136 2.06761 A17 2.09106 0.00001 0.00000 -0.00003 -0.00044 2.09061 A18 2.09702 -0.00003 0.00000 0.00067 0.00037 2.09740 A19 1.92338 0.00000 0.00000 -0.00115 -0.00105 1.92234 A20 1.88574 -0.00004 0.00000 0.00167 0.00178 1.88752 A21 1.96894 0.00004 0.00000 -0.00008 -0.00043 1.96851 A22 1.83822 0.00002 0.00000 -0.00095 -0.00100 1.83722 A23 1.93695 -0.00001 0.00000 0.00028 0.00056 1.93750 A24 1.90517 -0.00001 0.00000 0.00022 0.00015 1.90532 A25 1.96893 0.00003 0.00000 -0.00021 -0.00052 1.96841 A26 1.92332 0.00000 0.00000 -0.00109 -0.00099 1.92232 A27 1.88605 -0.00004 0.00000 -0.00023 -0.00015 1.88591 A28 1.93707 -0.00001 0.00000 -0.00066 -0.00040 1.93667 A29 1.90505 0.00000 0.00000 0.00140 0.00131 1.90636 A30 1.83798 0.00001 0.00000 0.00092 0.00088 1.83886 A31 1.54491 -0.00001 0.00000 0.00820 0.00768 1.55259 A32 1.86688 0.00001 0.00000 0.00872 0.00890 1.87578 A33 1.80270 -0.00018 0.00000 -0.02915 -0.02450 1.77821 A34 2.21923 -0.00002 0.00000 -0.00167 -0.00027 2.21896 A35 2.02236 0.00006 0.00000 0.01549 0.01919 2.04154 A36 1.90563 0.00004 0.00000 -0.00805 -0.01488 1.89075 A37 1.86860 0.00000 0.00000 -0.00672 -0.00637 1.86223 A38 1.54720 -0.00002 0.00000 -0.01218 -0.01256 1.53464 A39 1.80293 -0.00020 0.00000 -0.03218 -0.02781 1.77512 A40 2.21799 -0.00001 0.00000 0.00940 0.01062 2.22862 A41 1.90508 0.00006 0.00000 -0.00270 -0.01021 1.89488 A42 2.02169 0.00005 0.00000 0.02150 0.02487 2.04656 A43 1.86374 -0.00028 0.00000 -0.01831 -0.04395 1.81979 A44 1.86389 -0.00027 0.00000 -0.01974 -0.04667 1.81723 A45 1.87724 0.00041 0.00000 -0.00764 -0.02941 1.84783 A46 1.91374 -0.00014 0.00000 -0.00374 0.00236 1.91610 A47 1.91824 -0.00018 0.00000 0.00563 0.01018 1.92842 A48 1.91422 -0.00014 0.00000 -0.00822 -0.00210 1.91212 A49 1.91825 -0.00018 0.00000 0.00554 0.01013 1.92839 A50 1.92164 0.00023 0.00000 0.00800 0.00769 1.92933 D1 -0.58580 0.00010 0.00000 0.01460 0.01458 -0.57123 D2 2.98849 -0.00002 0.00000 -0.00538 -0.00585 2.98263 D3 1.14924 0.00001 0.00000 0.00516 0.00397 1.15321 D4 2.80036 0.00014 0.00000 0.01506 0.01545 2.81581 D5 0.09146 0.00002 0.00000 -0.00491 -0.00498 0.08648 D6 -1.74779 0.00006 0.00000 0.00562 0.00484 -1.74295 D7 0.00056 -0.00001 0.00000 -0.00615 -0.00614 -0.00558 D8 -2.89786 0.00004 0.00000 -0.00011 0.00027 -2.89759 D9 2.89846 -0.00005 0.00000 -0.00659 -0.00697 2.89149 D10 0.00003 0.00000 0.00000 -0.00054 -0.00055 -0.00052 D11 2.73187 -0.00007 0.00000 -0.02171 -0.02179 2.71008 D12 -1.55146 -0.00007 0.00000 -0.02252 -0.02255 -1.57400 D13 0.55623 -0.00008 0.00000 -0.02115 -0.02140 0.53483 D14 -0.82974 0.00004 0.00000 -0.00251 -0.00256 -0.83230 D15 1.17011 0.00003 0.00000 -0.00332 -0.00331 1.16680 D16 -3.00539 0.00002 0.00000 -0.00195 -0.00217 -3.00756 D17 0.96109 0.00001 0.00000 -0.00160 -0.00175 0.95935 D18 2.96095 0.00000 0.00000 -0.00241 -0.00250 2.95845 D19 -1.21455 -0.00001 0.00000 -0.00104 -0.00136 -1.21591 D20 -0.99319 0.00000 0.00000 -0.01140 -0.01018 -1.00337 D21 3.04580 0.00002 0.00000 -0.01544 -0.01560 3.03020 D22 1.01681 -0.00001 0.00000 -0.03164 -0.03604 0.98077 D23 1.12918 -0.00002 0.00000 -0.00772 -0.00697 1.12221 D24 -1.11502 0.00000 0.00000 -0.01177 -0.01239 -1.12741 D25 3.13918 -0.00003 0.00000 -0.02797 -0.03283 3.10635 D26 -3.10934 0.00001 0.00000 -0.00672 -0.00506 -3.11440 D27 0.92965 0.00002 0.00000 -0.01076 -0.01048 0.91917 D28 -1.09934 -0.00001 0.00000 -0.02696 -0.03092 -1.13026 D29 0.58363 -0.00009 0.00000 0.00380 0.00385 0.58748 D30 -2.80198 -0.00013 0.00000 -0.00237 -0.00271 -2.80469 D31 -2.98725 0.00001 0.00000 -0.00533 -0.00486 -2.99211 D32 -0.08967 -0.00003 0.00000 -0.01149 -0.01142 -0.10109 D33 -1.14881 0.00000 0.00000 -0.00754 -0.00643 -1.15524 D34 1.74876 -0.00005 0.00000 -0.01370 -0.01299 1.73577 D35 -0.55175 0.00008 0.00000 -0.01103 -0.01080 -0.56255 D36 -2.72748 0.00007 0.00000 -0.00917 -0.00913 -2.73662 D37 1.55599 0.00007 0.00000 -0.00957 -0.00958 1.54642 D38 3.00656 -0.00001 0.00000 -0.00205 -0.00181 3.00476 D39 0.83083 -0.00002 0.00000 -0.00020 -0.00014 0.83068 D40 -1.16888 -0.00002 0.00000 -0.00060 -0.00059 -1.16947 D41 1.21637 0.00000 0.00000 -0.00903 -0.00867 1.20769 D42 -0.95937 -0.00001 0.00000 -0.00718 -0.00701 -0.96638 D43 -2.95908 -0.00001 0.00000 -0.00757 -0.00745 -2.96653 D44 -3.04393 -0.00002 0.00000 0.00155 0.00182 -3.04211 D45 0.99496 0.00000 0.00000 -0.00153 -0.00277 0.99219 D46 -1.01485 0.00002 0.00000 0.01703 0.02123 -0.99362 D47 1.11657 0.00000 0.00000 0.00007 0.00086 1.11742 D48 -1.12773 0.00002 0.00000 -0.00301 -0.00373 -1.13146 D49 -3.13754 0.00005 0.00000 0.01555 0.02026 -3.11727 D50 -0.92798 -0.00002 0.00000 -0.00137 -0.00153 -0.92951 D51 3.11091 0.00000 0.00000 -0.00445 -0.00611 3.10479 D52 1.10110 0.00002 0.00000 0.01411 0.01788 1.11898 D53 -0.00264 0.00000 0.00000 0.01836 0.01834 0.01570 D54 2.16556 0.00002 0.00000 0.01625 0.01633 2.18190 D55 -2.09950 0.00003 0.00000 0.01783 0.01795 -2.08155 D56 -2.17085 -0.00002 0.00000 0.01971 0.01961 -2.15124 D57 -0.00265 0.00000 0.00000 0.01761 0.01761 0.01496 D58 2.01547 0.00001 0.00000 0.01918 0.01923 2.03470 D59 2.09393 -0.00003 0.00000 0.02057 0.02042 2.11434 D60 -2.02106 -0.00001 0.00000 0.01846 0.01842 -2.00264 D61 -0.00294 0.00000 0.00000 0.02004 0.02003 0.01709 D62 -0.00104 0.00000 0.00000 0.00752 0.00753 0.00649 D63 1.77218 -0.00003 0.00000 -0.00998 -0.00976 1.76242 D64 -1.94155 0.00020 0.00000 0.04927 0.04704 -1.89452 D65 -1.77033 0.00001 0.00000 -0.00995 -0.01012 -1.78045 D66 0.00289 -0.00002 0.00000 -0.02746 -0.02740 -0.02452 D67 2.57234 0.00021 0.00000 0.03180 0.02940 2.60174 D68 1.93862 -0.00018 0.00000 -0.02559 -0.02319 1.91543 D69 -2.57135 -0.00021 0.00000 -0.04309 -0.04048 -2.61183 D70 -0.00190 0.00002 0.00000 0.01616 0.01632 0.01442 D71 2.06076 0.00000 0.00000 0.21693 0.21364 2.27439 D72 -2.56656 -0.00009 0.00000 0.21587 0.21488 -2.35168 D73 0.07888 0.00005 0.00000 0.22439 0.22084 0.29972 D74 -2.05961 -0.00002 0.00000 -0.22556 -0.22190 -2.28151 D75 -0.07590 -0.00009 0.00000 -0.24983 -0.24593 -0.32183 D76 2.56515 0.00009 0.00000 -0.20131 -0.19955 2.36559 D77 -0.12447 -0.00014 0.00000 -0.37561 -0.37345 -0.49792 D78 -2.20504 -0.00013 0.00000 -0.35916 -0.35538 -2.56041 D79 1.96350 -0.00021 0.00000 -0.37027 -0.37311 1.59040 D80 0.12334 0.00015 0.00000 0.38518 0.38295 0.50629 D81 2.20361 0.00015 0.00000 0.37159 0.36782 2.57143 D82 -1.96462 0.00022 0.00000 0.37979 0.38257 -1.58205 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.689144 0.001800 NO RMS Displacement 0.101330 0.001200 NO Predicted change in Energy=-4.914710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290606 0.545969 0.087005 2 6 0 -0.984942 1.207410 -1.086705 3 6 0 -1.003044 -1.524932 -1.092645 4 6 0 -1.297035 -0.864609 0.086662 5 1 0 -1.738018 1.086843 0.916834 6 1 0 -1.748646 -1.402578 0.915939 7 6 0 -0.006037 0.617007 -2.080030 8 1 0 -0.206818 1.007774 -3.086867 9 1 0 1.000050 0.977955 -1.824903 10 6 0 -0.007066 -0.941869 -2.075027 11 1 0 -0.193336 -1.337946 -3.082449 12 1 0 0.993413 -1.303430 -1.800591 13 1 0 -1.142574 -2.603967 -1.139989 14 1 0 -1.123124 2.286452 -1.135438 15 6 0 -2.838264 -0.853557 -2.271784 16 1 0 -2.532826 -1.505085 -3.079993 17 6 0 -2.848326 0.529351 -2.272518 18 1 0 -2.535262 1.192445 -3.067462 19 8 0 -3.881184 -1.299656 -1.458834 20 8 0 -3.881362 0.965371 -1.448612 21 6 0 -4.726609 -0.168999 -1.322983 22 1 0 -5.190818 -0.171243 -0.334716 23 1 0 -5.500441 -0.165787 -2.116028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381496 0.000000 3 C 2.400603 2.732408 0.000000 4 C 1.410592 2.401552 1.383193 0.000000 5 H 1.086894 2.143788 3.376324 2.166060 0.000000 6 H 2.166511 3.377257 2.145997 1.086768 2.489445 7 C 2.520160 1.514439 2.560635 2.925135 3.493093 8 H 3.385458 2.155453 3.320466 3.842613 4.287242 9 H 3.014815 2.130206 3.288317 3.510800 3.876338 10 C 2.921561 2.559770 1.515588 2.518509 4.007880 11 H 3.846892 3.329936 2.156365 3.389021 4.925435 12 H 3.492855 3.275338 2.129810 3.000073 4.534150 13 H 3.383715 3.815008 1.089049 2.133987 4.266985 14 H 2.133471 1.088945 3.813515 3.384222 2.455397 15 C 3.149255 3.014432 2.282355 2.817406 3.891398 16 H 3.972381 3.704966 2.508023 3.459060 4.829538 17 C 2.827388 2.310437 3.002873 3.148867 3.422799 18 H 3.452211 2.515376 3.692117 3.963984 4.064648 19 O 3.536530 3.848646 2.910075 3.042310 3.991533 20 O 3.040729 2.928960 3.822699 3.519181 3.194372 21 C 3.782244 3.993796 3.969452 3.772659 3.940254 22 H 3.987969 4.489495 4.465913 3.977419 3.882137 23 H 4.804442 4.830622 4.808448 4.796751 4.992310 6 7 8 9 10 6 H 0.000000 7 C 4.011389 0.000000 8 H 4.920314 1.098513 0.000000 9 H 4.553514 1.098902 1.746417 0.000000 10 C 3.491595 1.558884 2.205635 2.182330 0.000000 11 H 4.290720 2.204941 2.345762 2.892920 1.098396 12 H 3.861121 2.182903 2.904604 2.281524 1.098635 13 H 2.457133 3.542608 4.208401 4.229670 2.219515 14 H 4.267127 2.219726 2.506533 2.587546 3.542664 15 C 3.413249 3.197005 3.324669 4.276306 2.839401 16 H 4.073441 3.447878 3.424152 4.496883 2.776083 17 C 3.886889 2.850147 2.805283 3.900206 3.205659 18 H 4.818754 2.775451 2.335836 3.753451 3.454273 19 O 3.193409 4.367636 4.634186 5.398885 3.939099 20 O 3.968218 3.941850 4.023425 4.895910 4.363499 21 C 3.924634 4.845072 4.992453 5.861915 4.841176 22 H 3.863789 5.527152 5.814178 6.470561 5.522122 23 H 4.979803 5.550003 5.508377 6.606761 5.548077 11 12 13 14 15 11 H 0.000000 12 H 1.747205 0.000000 13 H 2.505397 2.586549 0.000000 14 H 4.218011 4.220120 4.890460 0.000000 15 C 2.808462 3.886664 2.687054 3.754018 0.000000 16 H 2.345455 3.756581 2.627538 4.488241 1.082120 17 C 3.345409 4.282612 3.742980 2.712320 1.382946 18 H 3.447857 4.503987 4.479674 2.631293 2.216086 19 O 4.029618 4.886564 3.050062 4.535598 1.395555 20 O 4.645022 5.388392 4.509587 3.074282 2.252590 21 C 5.001272 5.850957 4.336803 4.364576 2.221416 22 H 5.821173 6.455645 4.791126 4.819498 3.122866 23 H 5.520262 6.600294 5.088063 5.112332 2.753993 16 17 18 19 20 16 H 0.000000 17 C 2.211445 0.000000 18 H 2.697560 1.081497 0.000000 19 O 2.118590 2.252586 3.257261 0.000000 20 O 3.253168 1.391437 2.117598 2.265049 0.000000 21 C 3.112056 2.217489 3.114279 1.418303 1.420219 22 H 4.047295 3.119804 4.047162 2.062061 2.060905 23 H 3.395539 2.746165 3.397397 2.083160 2.084797 21 22 23 21 C 0.000000 22 H 1.091864 0.000000 23 H 1.108037 1.808029 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 -0.841623 -0.718303 1.456505 2 6 0 -1.124619 -1.368169 0.270706 3 6 0 -1.095789 1.364023 0.289367 4 6 0 -0.829714 0.692185 1.468798 5 1 0 -0.414207 -1.268256 2.290895 6 1 0 -0.393900 1.221014 2.312286 7 6 0 -2.079704 -0.765092 -0.738073 8 1 0 -1.858902 -1.147822 -1.743804 9 1 0 -3.092423 -1.124167 -0.507747 10 6 0 -2.072733 0.793663 -0.719236 11 1 0 -1.863372 1.197804 -1.718891 12 1 0 -3.077454 1.156870 -0.463084 13 1 0 -0.951089 2.442856 0.254582 14 1 0 -0.989613 -2.447295 0.215383 15 6 0 0.761669 0.695558 -0.856124 16 1 0 0.476160 1.355392 -1.664881 17 6 0 0.766377 -0.687320 -0.868897 18 1 0 0.467857 -1.342132 -1.676204 19 8 0 1.788644 1.130257 -0.017118 20 8 0 1.779812 -1.134754 -0.026965 21 6 0 2.626568 -0.004980 0.126773 22 1 0 3.069488 -0.013298 1.124731 23 1 0 3.417206 -0.004383 -0.649524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700193 0.9967824 0.9246118 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 649.6622366741 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004881 0.000943 0.001926 Ang= -0.61 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) = -500.489900479 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 0.000306589 0.000050316 0.000671238 2 6 -0.000331191 0.000342918 -0.000551268 3 6 0.000213777 -0.000120848 0.000036220 4 6 0.000172640 -0.000218140 0.000058065 5 1 -0.000099726 -0.000002954 -0.000029781 6 1 -0.000177416 0.000016921 -0.000050113 7 6 0.000046030 -0.000489338 0.000000709 8 1 -0.000045180 -0.000126553 0.000105670 9 1 -0.000134417 -0.000007942 0.000077391 10 6 -0.000441320 0.000414361 -0.000008455 11 1 -0.000012631 0.000120724 0.000079538 12 1 -0.000079733 0.000021931 0.000099694 13 1 0.000003788 0.000043786 -0.000150860 14 1 0.000233333 0.000008422 -0.000026575 15 6 0.001605040 -0.001621711 -0.000817531 16 1 0.000056096 -0.000071762 0.000052224 17 6 0.003752716 0.001561004 -0.000257588 18 1 -0.000139482 -0.000022418 -0.000161131 19 8 -0.003939184 -0.002064774 -0.001687590 20 8 -0.005595478 0.001859971 -0.001798936 21 6 0.001609343 0.000349303 0.003356053 22 1 0.000710170 -0.000164396 0.000694565 23 1 0.002286235 0.000121180 0.000308461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595478 RMS 0.001236647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002876809 RMS 0.000571658 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 --- -0.03890 0.00022 0.00187 0.00293 0.00413 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02833 0.03216 0.03481 Eigenvalues --- 0.03606 0.04079 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05471 0.07199 0.07201 0.07503 Eigenvalues --- 0.07546 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09515 0.09998 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12542 0.14558 0.18547 0.18956 Eigenvalues --- 0.22667 0.25190 0.25518 0.25887 0.28323 Eigenvalues --- 0.28656 0.29880 0.30408 0.31505 0.31773 Eigenvalues --- 0.31907 0.32732 0.33951 0.35263 0.35269 Eigenvalues --- 0.35971 0.36062 0.36910 0.38791 0.39041 Eigenvalues --- 0.41429 0.41514 0.43829 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 -0.56255 -0.56103 0.17522 -0.17472 0.15606 D76 R18 D1 D29 D35 1 -0.15479 0.12354 -0.11780 0.11776 -0.11206 RFO step: Lambda0=1.046978720D-05 Lambda=-1.77840917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05541249 RMS(Int)= 0.00370985 Iteration 2 RMS(Cart)= 0.00445688 RMS(Int)= 0.00123362 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00123360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 0.00066 0.00000 0.00234 0.00218 2.61283 R2 2.66563 0.00053 0.00000 0.00269 0.00234 2.66797 R3 2.05393 0.00002 0.00000 0.00036 0.00036 2.05429 R4 2.86187 -0.00011 0.00000 -0.00020 0.00008 2.86195 R5 2.05781 -0.00002 0.00000 -0.00009 -0.00009 2.05772 R6 4.36609 -0.00021 0.00000 -0.00757 -0.00770 4.35839 R7 2.61386 0.00024 0.00000 -0.00059 -0.00077 2.61309 R8 2.86405 -0.00028 0.00000 -0.00221 -0.00191 2.86214 R9 2.05800 -0.00004 0.00000 -0.00030 -0.00030 2.05770 R10 4.31303 -0.00023 0.00000 0.03353 0.03343 4.34646 R11 2.05369 0.00003 0.00000 0.00057 0.00057 2.05427 R12 2.07589 -0.00013 0.00000 -0.00035 -0.00035 2.07553 R13 2.07662 -0.00011 0.00000 -0.00033 -0.00033 2.07629 R14 2.94586 -0.00024 0.00000 -0.00345 -0.00271 2.94316 R15 2.07567 -0.00011 0.00000 -0.00031 -0.00031 2.07536 R16 2.07612 -0.00005 0.00000 0.00018 0.00018 2.07630 R17 2.04491 0.00002 0.00000 -0.00127 -0.00127 2.04364 R18 2.61339 0.00209 0.00000 0.00150 0.00130 2.61469 R19 2.63722 0.00195 0.00000 -0.00284 -0.00264 2.63458 R20 2.04373 0.00006 0.00000 -0.00034 -0.00034 2.04339 R21 2.62943 0.00288 0.00000 0.00492 0.00485 2.63428 R22 2.68020 -0.00016 0.00000 0.00490 0.00484 2.68505 R23 2.68382 -0.00067 0.00000 0.00089 0.00062 2.68444 R24 2.06332 0.00033 0.00000 0.00362 0.00362 2.06695 R25 2.09389 -0.00182 0.00000 -0.00762 -0.00762 2.08626 A1 2.07098 -0.00007 0.00000 -0.00174 -0.00153 2.06945 A2 2.09610 0.00001 0.00000 0.00031 0.00021 2.09631 A3 2.08971 0.00005 0.00000 0.00053 0.00038 2.09009 A4 2.11019 -0.00029 0.00000 -0.00291 -0.00302 2.10716 A5 2.07645 0.00013 0.00000 0.00161 0.00134 2.07778 A6 1.68816 0.00018 0.00000 0.00878 0.00905 1.69721 A7 2.02525 0.00013 0.00000 -0.00223 -0.00187 2.02338 A8 1.64112 -0.00013 0.00000 -0.00001 -0.00043 1.64069 A9 1.73706 0.00001 0.00000 -0.00030 -0.00021 1.73685 A10 2.10442 -0.00022 0.00000 0.00039 0.00027 2.10469 A11 2.07469 0.00012 0.00000 0.00301 0.00277 2.07746 A12 1.70030 0.00021 0.00000 -0.00033 -0.00005 1.70026 A13 2.02327 0.00012 0.00000 -0.00005 0.00029 2.02356 A14 1.65126 -0.00013 0.00000 -0.00550 -0.00591 1.64535 A15 1.73754 -0.00013 0.00000 -0.00223 -0.00216 1.73539 A16 2.06761 0.00009 0.00000 0.00097 0.00117 2.06878 A17 2.09061 -0.00004 0.00000 -0.00041 -0.00054 2.09007 A18 2.09740 -0.00004 0.00000 -0.00046 -0.00055 2.09684 A19 1.92234 -0.00004 0.00000 0.00003 0.00007 1.92241 A20 1.88752 -0.00013 0.00000 -0.00132 -0.00129 1.88624 A21 1.96851 0.00021 0.00000 0.00109 0.00097 1.96948 A22 1.83722 0.00008 0.00000 0.00073 0.00071 1.83794 A23 1.93750 -0.00008 0.00000 -0.00083 -0.00074 1.93676 A24 1.90532 -0.00005 0.00000 0.00026 0.00024 1.90556 A25 1.96841 0.00032 0.00000 0.00128 0.00119 1.96961 A26 1.92232 -0.00004 0.00000 0.00097 0.00100 1.92332 A27 1.88591 -0.00017 0.00000 -0.00107 -0.00104 1.88486 A28 1.93667 -0.00011 0.00000 -0.00028 -0.00020 1.93647 A29 1.90636 -0.00011 0.00000 -0.00082 -0.00086 1.90550 A30 1.83886 0.00009 0.00000 -0.00024 -0.00025 1.83861 A31 1.55259 0.00027 0.00000 -0.00432 -0.00455 1.54804 A32 1.87578 -0.00016 0.00000 -0.00641 -0.00637 1.86941 A33 1.77821 0.00011 0.00000 0.00623 0.00773 1.78593 A34 2.21896 -0.00020 0.00000 0.00062 0.00112 2.22008 A35 2.04154 0.00003 0.00000 -0.01144 -0.01029 2.03125 A36 1.89075 0.00005 0.00000 0.01286 0.01072 1.90146 A37 1.86223 -0.00007 0.00000 0.00466 0.00479 1.86702 A38 1.53464 0.00034 0.00000 0.00927 0.00912 1.54376 A39 1.77512 0.00040 0.00000 0.01231 0.01359 1.78871 A40 2.22862 -0.00024 0.00000 -0.00693 -0.00653 2.22209 A41 1.89488 -0.00022 0.00000 0.00884 0.00645 1.90132 A42 2.04656 0.00014 0.00000 -0.01586 -0.01474 2.03183 A43 1.81979 -0.00051 0.00000 0.03611 0.02804 1.84783 A44 1.81723 -0.00057 0.00000 0.03950 0.03084 1.84807 A45 1.84783 0.00238 0.00000 0.03185 0.02513 1.87296 A46 1.91610 -0.00020 0.00000 -0.00341 -0.00181 1.91429 A47 1.92842 -0.00161 0.00000 -0.01548 -0.01384 1.91458 A48 1.91212 -0.00003 0.00000 0.00123 0.00286 1.91499 A49 1.92839 -0.00172 0.00000 -0.01610 -0.01443 1.91395 A50 1.92933 0.00121 0.00000 0.00296 0.00280 1.93213 D1 -0.57123 0.00006 0.00000 -0.00648 -0.00650 -0.57772 D2 2.98263 0.00011 0.00000 0.00374 0.00359 2.98623 D3 1.15321 -0.00005 0.00000 -0.00164 -0.00202 1.15119 D4 2.81581 0.00009 0.00000 -0.00244 -0.00232 2.81348 D5 0.08648 0.00014 0.00000 0.00778 0.00776 0.09425 D6 -1.74295 -0.00001 0.00000 0.00241 0.00215 -1.74079 D7 -0.00558 0.00006 0.00000 0.00587 0.00587 0.00029 D8 -2.89759 0.00005 0.00000 0.00550 0.00562 -2.89198 D9 2.89149 0.00002 0.00000 0.00182 0.00169 2.89318 D10 -0.00052 0.00001 0.00000 0.00144 0.00144 0.00092 D11 2.71008 0.00001 0.00000 0.00693 0.00691 2.71699 D12 -1.57400 0.00001 0.00000 0.00709 0.00708 -1.56692 D13 0.53483 -0.00001 0.00000 0.00720 0.00711 0.54194 D14 -0.83230 -0.00004 0.00000 -0.00213 -0.00215 -0.83445 D15 1.16680 -0.00004 0.00000 -0.00198 -0.00197 1.16483 D16 -3.00756 -0.00006 0.00000 -0.00187 -0.00194 -3.00949 D17 0.95935 -0.00007 0.00000 -0.00289 -0.00295 0.95640 D18 2.95845 -0.00007 0.00000 -0.00274 -0.00277 2.95568 D19 -1.21591 -0.00009 0.00000 -0.00263 -0.00274 -1.21864 D20 -1.00337 0.00008 0.00000 0.00400 0.00440 -0.99897 D21 3.03020 0.00023 0.00000 0.00716 0.00707 3.03726 D22 0.98077 -0.00001 0.00000 0.02058 0.01912 0.99990 D23 1.12221 -0.00021 0.00000 0.00241 0.00267 1.12487 D24 -1.12741 -0.00006 0.00000 0.00556 0.00534 -1.12208 D25 3.10635 -0.00031 0.00000 0.01898 0.01739 3.12374 D26 -3.11440 -0.00010 0.00000 0.00006 0.00061 -3.11379 D27 0.91917 0.00005 0.00000 0.00321 0.00328 0.92245 D28 -1.13026 -0.00020 0.00000 0.01664 0.01534 -1.11492 D29 0.58748 -0.00015 0.00000 -0.00518 -0.00517 0.58232 D30 -2.80469 -0.00013 0.00000 -0.00480 -0.00491 -2.80960 D31 -2.99211 -0.00008 0.00000 0.00342 0.00358 -2.98853 D32 -0.10109 -0.00007 0.00000 0.00381 0.00384 -0.09726 D33 -1.15524 -0.00007 0.00000 0.00145 0.00180 -1.15344 D34 1.73577 -0.00006 0.00000 0.00184 0.00206 1.73783 D35 -0.56255 0.00005 0.00000 0.00515 0.00522 -0.55733 D36 -2.73662 0.00000 0.00000 0.00383 0.00383 -2.73279 D37 1.54642 0.00000 0.00000 0.00419 0.00418 1.55060 D38 3.00476 -0.00002 0.00000 -0.00395 -0.00387 3.00089 D39 0.83068 -0.00007 0.00000 -0.00527 -0.00525 0.82543 D40 -1.16947 -0.00006 0.00000 -0.00491 -0.00490 -1.17437 D41 1.20769 0.00017 0.00000 0.00143 0.00156 1.20926 D42 -0.96638 0.00012 0.00000 0.00011 0.00018 -0.96620 D43 -2.96653 0.00012 0.00000 0.00047 0.00053 -2.96600 D44 -3.04211 -0.00016 0.00000 -0.00074 -0.00062 -3.04272 D45 0.99219 -0.00002 0.00000 0.00175 0.00135 0.99355 D46 -0.99362 -0.00006 0.00000 -0.01291 -0.01156 -1.00518 D47 1.11742 0.00005 0.00000 0.00003 0.00031 1.11773 D48 -1.13146 0.00020 0.00000 0.00252 0.00228 -1.12919 D49 -3.11727 0.00016 0.00000 -0.01213 -0.01064 -3.12791 D50 -0.92951 -0.00002 0.00000 0.00175 0.00173 -0.92778 D51 3.10479 0.00013 0.00000 0.00424 0.00370 3.10849 D52 1.11898 0.00009 0.00000 -0.01041 -0.00922 1.10976 D53 0.01570 -0.00003 0.00000 -0.00604 -0.00605 0.00965 D54 2.18190 0.00006 0.00000 -0.00402 -0.00399 2.17791 D55 -2.08155 0.00005 0.00000 -0.00496 -0.00491 -2.08646 D56 -2.15124 -0.00007 0.00000 -0.00626 -0.00629 -2.15753 D57 0.01496 0.00002 0.00000 -0.00424 -0.00423 0.01073 D58 2.03470 0.00001 0.00000 -0.00517 -0.00516 2.02954 D59 2.11434 -0.00009 0.00000 -0.00683 -0.00688 2.10747 D60 -2.00264 0.00000 0.00000 -0.00480 -0.00482 -2.00746 D61 0.01709 -0.00001 0.00000 -0.00574 -0.00574 0.01135 D62 0.00649 0.00001 0.00000 -0.00324 -0.00324 0.00325 D63 1.76242 0.00030 0.00000 0.01000 0.01003 1.77245 D64 -1.89452 -0.00033 0.00000 -0.02323 -0.02387 -1.91839 D65 -1.78045 -0.00013 0.00000 0.00769 0.00770 -1.77275 D66 -0.02452 0.00016 0.00000 0.02093 0.02097 -0.00355 D67 2.60174 -0.00046 0.00000 -0.01230 -0.01294 2.58880 D68 1.91543 0.00008 0.00000 0.00673 0.00748 1.92290 D69 -2.61183 0.00037 0.00000 0.01996 0.02074 -2.59109 D70 0.01442 -0.00025 0.00000 -0.01326 -0.01316 0.00126 D71 2.27439 -0.00132 0.00000 -0.11490 -0.11569 2.15870 D72 -2.35168 -0.00094 0.00000 -0.11950 -0.11953 -2.47121 D73 0.29972 -0.00120 0.00000 -0.11532 -0.11614 0.18358 D74 -2.28151 0.00152 0.00000 0.12128 0.12221 -2.15930 D75 -0.32183 0.00155 0.00000 0.13518 0.13620 -0.18563 D76 2.36559 0.00088 0.00000 0.10792 0.10834 2.47393 D77 -0.49792 0.00136 0.00000 0.20070 0.20099 -0.29693 D78 -2.56041 0.00017 0.00000 0.18315 0.18418 -2.37623 D79 1.59040 -0.00015 0.00000 0.19194 0.19089 1.78129 D80 0.50629 -0.00157 0.00000 -0.20823 -0.20857 0.29773 D81 2.57143 -0.00050 0.00000 -0.19388 -0.19486 2.37657 D82 -1.58205 -0.00013 0.00000 -0.19987 -0.19885 -1.78090 Item Value Threshold Converged? Maximum Force 0.002877 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.360022 0.001800 NO RMS Displacement 0.055324 0.001200 NO Predicted change in Energy=-1.172525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327959 0.544392 0.077978 2 6 0 -1.004634 1.205509 -1.092540 3 6 0 -1.010966 -1.528045 -1.094572 4 6 0 -1.331482 -0.867432 0.077160 5 1 0 -1.792938 1.084565 0.898807 6 1 0 -1.799904 -1.406200 0.896936 7 6 0 -0.002353 0.615956 -2.062852 8 1 0 -0.180321 1.005960 -3.074061 9 1 0 0.996434 0.978825 -1.783661 10 6 0 -0.000633 -0.941487 -2.058484 11 1 0 -0.166889 -1.337213 -3.069360 12 1 0 0.995729 -1.300492 -1.765936 13 1 0 -1.149705 -2.606741 -1.147936 14 1 0 -1.140124 2.284672 -1.144976 15 6 0 -2.833377 -0.852395 -2.324423 16 1 0 -2.505691 -1.504700 -3.122326 17 6 0 -2.835406 0.531238 -2.322553 18 1 0 -2.507356 1.188302 -3.116213 19 8 0 -3.899988 -1.307653 -1.550626 20 8 0 -3.902299 0.981037 -1.546237 21 6 0 -4.698796 -0.164432 -1.278941 22 1 0 -5.000302 -0.167146 -0.227541 23 1 0 -5.583913 -0.163601 -1.938780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382652 0.000000 3 C 2.402157 2.733563 0.000000 4 C 1.411828 2.402522 1.382787 0.000000 5 H 1.087084 2.145113 3.377983 2.167564 0.000000 6 H 2.167541 3.378090 2.145548 1.087071 2.490775 7 C 2.519029 1.514479 2.559611 2.923470 3.492451 8 H 3.386070 2.155398 3.321073 3.842520 4.288402 9 H 3.009524 2.129157 3.284646 3.505783 3.871357 10 C 2.921318 2.559426 1.514578 2.517463 4.007843 11 H 3.846331 3.327924 2.156078 3.387856 4.924977 12 H 3.493300 3.276425 2.128224 3.000077 4.534977 13 H 3.385894 3.815412 1.088889 2.135205 4.269501 14 H 2.135292 1.088898 3.815237 3.386147 2.458347 15 C 3.160511 3.016091 2.300047 2.832582 3.901735 16 H 3.978414 3.703841 2.519232 3.467216 4.835475 17 C 2.834629 2.306361 3.012834 3.158590 3.430754 18 H 3.465322 2.520659 3.701993 3.975720 4.079404 19 O 3.563391 3.861204 2.933088 3.072573 4.020209 20 O 3.075054 2.941545 3.854776 3.558279 3.230845 21 C 3.702189 3.944403 3.936181 3.697570 3.840128 22 H 3.753096 4.312513 4.303323 3.747464 3.622516 23 H 4.762532 4.853903 4.846260 4.758420 4.897071 6 7 8 9 10 6 H 0.000000 7 C 4.010069 0.000000 8 H 4.920405 1.098326 0.000000 9 H 4.549006 1.098725 1.746603 0.000000 10 C 3.491109 1.557451 2.203687 2.181117 0.000000 11 H 4.289873 2.203407 2.343216 2.893160 1.098231 12 H 3.862335 2.181078 2.900690 2.279387 1.098730 13 H 2.458772 3.541082 4.207287 4.226859 2.218678 14 H 4.269338 2.218475 2.505533 2.584189 3.541333 15 C 3.428108 3.199871 3.324778 4.279398 2.846594 16 H 4.081948 3.447662 3.422439 4.497199 2.779259 17 C 3.897569 2.846193 2.799929 3.895348 3.205400 18 H 4.830869 2.777083 2.334548 3.754479 3.455206 19 O 3.226550 4.376552 4.637842 5.408996 3.949299 20 O 4.010992 3.950918 4.023429 4.904483 4.379668 21 C 3.831449 4.824945 5.000889 5.830730 4.825374 22 H 3.611406 5.381553 5.719360 6.300444 5.380394 23 H 4.889178 5.637102 5.644072 6.680581 5.638479 11 12 13 14 15 11 H 0.000000 12 H 1.746982 0.000000 13 H 2.503897 2.586715 0.000000 14 H 4.215269 4.219107 4.891423 0.000000 15 C 2.810719 3.895479 2.701223 3.754915 0.000000 16 H 2.345390 3.760510 2.636552 4.487096 1.081448 17 C 3.342127 4.282833 3.750763 2.708358 1.383636 18 H 3.443575 4.504325 4.485497 2.637636 2.213067 19 O 4.030317 4.900455 3.068199 4.548208 1.394159 20 O 4.652684 5.407802 4.539556 3.080598 2.260451 21 C 5.011906 5.827127 4.310230 4.322059 2.246355 22 H 5.727729 6.293133 4.650360 4.664126 3.092256 23 H 5.656830 6.679378 5.124117 5.135311 2.861574 16 17 18 19 20 16 H 0.000000 17 C 2.212102 0.000000 18 H 2.693010 1.081317 0.000000 19 O 2.110244 2.260691 3.258877 0.000000 20 O 3.257830 1.394003 2.110367 2.288695 0.000000 21 C 3.162925 2.246175 3.163521 1.420866 1.420547 22 H 4.048693 3.092505 4.049253 2.064461 2.064678 23 H 3.560165 2.860834 3.560786 2.072468 2.071742 21 22 23 21 C 0.000000 22 H 1.093780 0.000000 23 H 1.104002 1.808025 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 -0.819952 -0.708756 1.465960 2 6 0 -1.109424 -1.367288 0.285168 3 6 0 -1.100704 1.366258 0.288739 4 6 0 -0.815202 0.703062 1.468043 5 1 0 -0.379670 -1.250956 2.298980 6 1 0 -0.370528 1.239800 2.302250 7 6 0 -2.082358 -0.774926 -0.712907 8 1 0 -1.875187 -1.163113 -1.719242 9 1 0 -3.089201 -1.137431 -0.463801 10 6 0 -2.082876 0.782507 -0.705504 11 1 0 -1.886752 1.180057 -1.710293 12 1 0 -3.087072 1.141846 -0.441547 13 1 0 -0.959542 2.444929 0.241599 14 1 0 -0.973377 -2.446469 0.234584 15 6 0 0.756364 0.691355 -0.888557 16 1 0 0.452740 1.345518 -1.694418 17 6 0 0.757157 -0.692280 -0.889370 18 1 0 0.451928 -1.347492 -1.693596 19 8 0 1.800245 1.144127 -0.082958 20 8 0 1.800474 -1.144568 -0.083039 21 6 0 2.589779 -0.000350 0.209735 22 1 0 2.860369 0.000034 1.269517 23 1 0 3.493838 -0.000696 -0.423903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524299 0.9972695 0.9259219 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 648.8394500488 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003403 -0.001364 -0.001314 Ang= 0.45 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) = -500.490576189 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -0.000015587 -0.000073011 -0.000151660 2 6 -0.000104051 -0.000112194 0.000094928 3 6 0.000033374 0.000068619 0.000129193 4 6 -0.000098144 0.000095872 -0.000081773 5 1 0.000015641 -0.000004810 0.000015618 6 1 0.000009126 0.000006546 0.000008483 7 6 0.000031719 0.000075559 -0.000001041 8 1 0.000015475 0.000017473 -0.000019124 9 1 0.000006726 0.000006238 -0.000003319 10 6 0.000034507 -0.000065610 -0.000005641 11 1 -0.000020343 -0.000021080 -0.000018224 12 1 0.000010148 -0.000006719 -0.000042696 13 1 -0.000038538 -0.000007286 0.000032306 14 1 -0.000024926 0.000006488 0.000059611 15 6 -0.000788294 0.000341345 0.000271178 16 1 0.000103791 -0.000015858 0.000077997 17 6 -0.001003733 -0.000356287 0.000416114 18 1 0.000044151 0.000001468 0.000036627 19 8 0.000765488 0.000239277 0.000132140 20 8 0.001090904 -0.000028285 0.000140745 21 6 0.000303390 -0.000167585 -0.001238009 22 1 0.000239432 0.000044229 -0.000129398 23 1 -0.000610255 -0.000044389 0.000275946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238009 RMS 0.000302719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997656 RMS 0.000153198 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 --- -0.03892 0.00023 0.00189 0.00402 0.00454 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02370 0.02528 0.02834 0.03216 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04641 0.05189 Eigenvalues --- 0.05189 0.05472 0.07201 0.07202 0.07503 Eigenvalues --- 0.07547 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09537 0.10115 0.10658 0.10960 0.11803 Eigenvalues --- 0.11867 0.12628 0.14564 0.18600 0.18978 Eigenvalues --- 0.23120 0.25515 0.25772 0.25889 0.28657 Eigenvalues --- 0.29146 0.29886 0.30412 0.31507 0.31908 Eigenvalues --- 0.31960 0.32745 0.33963 0.35268 0.35270 Eigenvalues --- 0.35972 0.36064 0.37263 0.38793 0.39083 Eigenvalues --- 0.41522 0.41586 0.43833 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56264 0.56097 0.17461 -0.17443 -0.15689 D76 R18 D29 D1 D35 1 0.15617 -0.12390 -0.11780 0.11754 0.11217 RFO step: Lambda0=6.168052914D-07 Lambda=-2.41180930D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00830040 RMS(Int)= 0.00004558 Iteration 2 RMS(Cart)= 0.00005286 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61283 -0.00014 0.00000 0.00105 0.00106 2.61389 R2 2.66797 -0.00015 0.00000 -0.00078 -0.00076 2.66721 R3 2.05429 0.00000 0.00000 -0.00005 -0.00005 2.05424 R4 2.86195 0.00002 0.00000 0.00096 0.00096 2.86291 R5 2.05772 0.00001 0.00000 0.00009 0.00009 2.05781 R6 4.35839 -0.00004 0.00000 -0.02385 -0.02385 4.33454 R7 2.61309 -0.00008 0.00000 -0.00084 -0.00084 2.61225 R8 2.86214 0.00002 0.00000 -0.00051 -0.00052 2.86162 R9 2.05770 0.00001 0.00000 0.00004 0.00004 2.05774 R10 4.34646 -0.00002 0.00000 0.01702 0.01702 4.36348 R11 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R12 2.07553 0.00002 0.00000 -0.00012 -0.00012 2.07542 R13 2.07629 0.00001 0.00000 -0.00012 -0.00012 2.07617 R14 2.94316 0.00001 0.00000 0.00038 0.00037 2.94353 R15 2.07536 0.00003 0.00000 0.00032 0.00032 2.07567 R16 2.07630 0.00000 0.00000 0.00011 0.00011 2.07640 R17 2.04364 -0.00002 0.00000 -0.00043 -0.00043 2.04321 R18 2.61469 -0.00032 0.00000 -0.00044 -0.00045 2.61424 R19 2.63458 -0.00086 0.00000 -0.00504 -0.00504 2.62954 R20 2.04339 -0.00001 0.00000 0.00047 0.00047 2.04387 R21 2.63428 -0.00100 0.00000 -0.00065 -0.00065 2.63363 R22 2.68505 -0.00027 0.00000 0.00013 0.00013 2.68518 R23 2.68444 -0.00006 0.00000 -0.00078 -0.00077 2.68367 R24 2.06695 -0.00019 0.00000 -0.00045 -0.00045 2.06649 R25 2.08626 0.00033 0.00000 0.00100 0.00100 2.08726 A1 2.06945 0.00002 0.00000 -0.00151 -0.00152 2.06793 A2 2.09631 0.00000 0.00000 0.00095 0.00095 2.09726 A3 2.09009 -0.00002 0.00000 0.00044 0.00045 2.09054 A4 2.10716 0.00005 0.00000 -0.00334 -0.00341 2.10376 A5 2.07778 -0.00002 0.00000 -0.00113 -0.00114 2.07664 A6 1.69721 -0.00005 0.00000 0.00525 0.00527 1.70248 A7 2.02338 -0.00002 0.00000 -0.00009 -0.00010 2.02328 A8 1.64069 0.00005 0.00000 0.00666 0.00667 1.64736 A9 1.73685 0.00001 0.00000 -0.00087 -0.00087 1.73598 A10 2.10469 0.00006 0.00000 0.00346 0.00342 2.10811 A11 2.07746 -0.00002 0.00000 -0.00002 -0.00002 2.07744 A12 1.70026 -0.00007 0.00000 -0.00484 -0.00483 1.69543 A13 2.02356 -0.00003 0.00000 0.00051 0.00051 2.02407 A14 1.64535 0.00004 0.00000 -0.00514 -0.00514 1.64021 A15 1.73539 0.00001 0.00000 0.00063 0.00064 1.73602 A16 2.06878 -0.00001 0.00000 0.00113 0.00112 2.06990 A17 2.09007 -0.00001 0.00000 -0.00004 -0.00003 2.09004 A18 2.09684 0.00002 0.00000 -0.00055 -0.00055 2.09629 A19 1.92241 0.00001 0.00000 0.00064 0.00066 1.92307 A20 1.88624 0.00002 0.00000 -0.00120 -0.00118 1.88505 A21 1.96948 -0.00004 0.00000 -0.00020 -0.00027 1.96921 A22 1.83794 -0.00001 0.00000 0.00091 0.00090 1.83884 A23 1.93676 0.00002 0.00000 -0.00033 -0.00031 1.93645 A24 1.90556 0.00001 0.00000 0.00023 0.00026 1.90582 A25 1.96961 -0.00006 0.00000 -0.00048 -0.00055 1.96905 A26 1.92332 0.00001 0.00000 -0.00080 -0.00078 1.92254 A27 1.88486 0.00003 0.00000 0.00197 0.00199 1.88685 A28 1.93647 0.00003 0.00000 0.00051 0.00053 1.93700 A29 1.90550 0.00002 0.00000 -0.00021 -0.00019 1.90532 A30 1.83861 -0.00002 0.00000 -0.00096 -0.00097 1.83764 A31 1.54804 -0.00001 0.00000 -0.00799 -0.00797 1.54007 A32 1.86941 0.00002 0.00000 -0.00476 -0.00478 1.86463 A33 1.78593 -0.00022 0.00000 -0.00042 -0.00041 1.78552 A34 2.22008 0.00002 0.00000 0.00359 0.00353 2.22362 A35 2.03125 -0.00003 0.00000 0.00259 0.00255 2.03381 A36 1.90146 0.00010 0.00000 0.00130 0.00128 1.90274 A37 1.86702 0.00000 0.00000 0.00500 0.00498 1.87200 A38 1.54376 0.00001 0.00000 0.00691 0.00694 1.55070 A39 1.78871 -0.00026 0.00000 -0.00236 -0.00234 1.78637 A40 2.22209 -0.00001 0.00000 -0.00408 -0.00412 2.21797 A41 1.90132 0.00018 0.00000 -0.00058 -0.00058 1.90074 A42 2.03183 -0.00006 0.00000 -0.00090 -0.00092 2.03091 A43 1.84783 -0.00019 0.00000 -0.00102 -0.00103 1.84680 A44 1.84807 -0.00023 0.00000 -0.00050 -0.00050 1.84756 A45 1.87296 0.00003 0.00000 0.00001 0.00000 1.87296 A46 1.91429 -0.00025 0.00000 -0.00333 -0.00333 1.91096 A47 1.91458 0.00033 0.00000 0.00362 0.00361 1.91820 A48 1.91499 -0.00031 0.00000 -0.00200 -0.00200 1.91298 A49 1.91395 0.00040 0.00000 0.00419 0.00418 1.91814 A50 1.93213 -0.00020 0.00000 -0.00240 -0.00240 1.92973 D1 -0.57772 -0.00001 0.00000 -0.00862 -0.00860 -0.58633 D2 2.98623 -0.00001 0.00000 0.00365 0.00365 2.98988 D3 1.15119 0.00003 0.00000 0.00179 0.00179 1.15298 D4 2.81348 -0.00002 0.00000 -0.00814 -0.00812 2.80536 D5 0.09425 -0.00001 0.00000 0.00414 0.00414 0.09838 D6 -1.74079 0.00002 0.00000 0.00228 0.00227 -1.73852 D7 0.00029 0.00001 0.00000 0.00194 0.00194 0.00223 D8 -2.89198 0.00000 0.00000 -0.00041 -0.00041 -2.89239 D9 2.89318 0.00002 0.00000 0.00153 0.00154 2.89472 D10 0.00092 0.00001 0.00000 -0.00082 -0.00082 0.00010 D11 2.71699 -0.00001 0.00000 0.02003 0.02002 2.73701 D12 -1.56692 -0.00001 0.00000 0.02078 0.02078 -1.54614 D13 0.54194 0.00000 0.00000 0.02012 0.02012 0.56206 D14 -0.83445 -0.00001 0.00000 0.00791 0.00791 -0.82654 D15 1.16483 -0.00001 0.00000 0.00867 0.00867 1.17350 D16 -3.00949 -0.00001 0.00000 0.00800 0.00801 -3.00148 D17 0.95640 0.00002 0.00000 0.01034 0.01035 0.96675 D18 2.95568 0.00002 0.00000 0.01109 0.01111 2.96678 D19 -1.21864 0.00002 0.00000 0.01043 0.01045 -1.20820 D20 -0.99897 -0.00003 0.00000 0.00715 0.00716 -0.99181 D21 3.03726 -0.00003 0.00000 0.00789 0.00787 3.04514 D22 0.99990 0.00006 0.00000 0.00739 0.00739 1.00728 D23 1.12487 0.00002 0.00000 0.00586 0.00587 1.13074 D24 -1.12208 0.00003 0.00000 0.00660 0.00659 -1.11549 D25 3.12374 0.00011 0.00000 0.00610 0.00610 3.12984 D26 -3.11379 0.00001 0.00000 0.00711 0.00713 -3.10666 D27 0.92245 0.00001 0.00000 0.00786 0.00784 0.93029 D28 -1.11492 0.00010 0.00000 0.00736 0.00736 -1.10756 D29 0.58232 -0.00001 0.00000 -0.00612 -0.00614 0.57618 D30 -2.80960 0.00000 0.00000 -0.00369 -0.00370 -2.81329 D31 -2.98853 0.00002 0.00000 0.00438 0.00437 -2.98416 D32 -0.09726 0.00003 0.00000 0.00682 0.00681 -0.09044 D33 -1.15344 -0.00002 0.00000 0.00217 0.00218 -1.15127 D34 1.73783 -0.00001 0.00000 0.00461 0.00462 1.74245 D35 -0.55733 0.00002 0.00000 0.01788 0.01788 -0.53945 D36 -2.73279 0.00003 0.00000 0.01818 0.01820 -2.71459 D37 1.55060 0.00003 0.00000 0.01866 0.01866 1.56926 D38 3.00089 0.00000 0.00000 0.00784 0.00783 3.00872 D39 0.82543 0.00000 0.00000 0.00814 0.00815 0.83358 D40 -1.17437 0.00000 0.00000 0.00862 0.00861 -1.16576 D41 1.20926 -0.00002 0.00000 0.00968 0.00967 1.21892 D42 -0.96620 -0.00002 0.00000 0.00998 0.00998 -0.95622 D43 -2.96600 -0.00002 0.00000 0.01046 0.01045 -2.95556 D44 -3.04272 0.00004 0.00000 0.00712 0.00713 -3.03559 D45 0.99355 0.00001 0.00000 0.00733 0.00731 1.00086 D46 -1.00518 -0.00002 0.00000 0.00788 0.00788 -0.99730 D47 1.11773 -0.00002 0.00000 0.00541 0.00543 1.12316 D48 -1.12919 -0.00005 0.00000 0.00562 0.00561 -1.12357 D49 -3.12791 -0.00007 0.00000 0.00617 0.00618 -3.12173 D50 -0.92778 0.00000 0.00000 0.00594 0.00595 -0.92183 D51 3.10849 -0.00003 0.00000 0.00615 0.00614 3.11462 D52 1.10976 -0.00006 0.00000 0.00670 0.00670 1.11646 D53 0.00965 -0.00001 0.00000 -0.02314 -0.02314 -0.01348 D54 2.17791 -0.00002 0.00000 -0.02417 -0.02417 2.15374 D55 -2.08646 -0.00002 0.00000 -0.02517 -0.02516 -2.11162 D56 -2.15753 0.00000 0.00000 -0.02358 -0.02357 -2.18109 D57 0.01073 -0.00001 0.00000 -0.02460 -0.02460 -0.01387 D58 2.02954 -0.00001 0.00000 -0.02560 -0.02559 2.00395 D59 2.10747 0.00000 0.00000 -0.02463 -0.02463 2.08283 D60 -2.00746 -0.00001 0.00000 -0.02566 -0.02567 -2.03313 D61 0.01135 -0.00001 0.00000 -0.02666 -0.02666 -0.01531 D62 0.00325 0.00001 0.00000 -0.00850 -0.00850 -0.00525 D63 1.77245 0.00002 0.00000 0.00307 0.00304 1.77548 D64 -1.91839 0.00022 0.00000 -0.00792 -0.00792 -1.92632 D65 -1.77275 -0.00001 0.00000 0.00452 0.00454 -1.76821 D66 -0.00355 0.00001 0.00000 0.01608 0.01608 0.01253 D67 2.58880 0.00021 0.00000 0.00510 0.00512 2.59392 D68 1.92290 -0.00019 0.00000 -0.01067 -0.01068 1.91222 D69 -2.59109 -0.00017 0.00000 0.00090 0.00087 -2.59022 D70 0.00126 0.00003 0.00000 -0.01009 -0.01010 -0.00884 D71 2.15870 0.00014 0.00000 0.00422 0.00420 2.16290 D72 -2.47121 0.00000 0.00000 -0.00448 -0.00448 -2.47569 D73 0.18358 0.00018 0.00000 0.00927 0.00928 0.19286 D74 -2.15930 -0.00015 0.00000 0.00227 0.00228 -2.15702 D75 -0.18563 -0.00020 0.00000 0.00658 0.00657 -0.17906 D76 2.47393 -0.00002 0.00000 -0.00420 -0.00423 2.46970 D77 -0.29693 -0.00030 0.00000 -0.00519 -0.00519 -0.30213 D78 -2.37623 0.00020 0.00000 -0.00094 -0.00095 -2.37718 D79 1.78129 0.00038 0.00000 0.00185 0.00185 1.78314 D80 0.29773 0.00031 0.00000 -0.00084 -0.00084 0.29689 D81 2.37657 -0.00014 0.00000 -0.00593 -0.00593 2.37064 D82 -1.78090 -0.00032 0.00000 -0.00751 -0.00751 -1.78841 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.040308 0.001800 NO RMS Displacement 0.008300 0.001200 NO Predicted change in Energy=-1.190113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333900 0.542260 0.076736 2 6 0 -1.015217 1.202616 -1.096145 3 6 0 -1.003591 -1.530089 -1.092444 4 6 0 -1.328965 -0.869157 0.077247 5 1 0 -1.801559 1.080823 0.897066 6 1 0 -1.793086 -1.409938 0.898198 7 6 0 -0.001308 0.617545 -2.057845 8 1 0 -0.165379 1.013871 -3.068879 9 1 0 0.993907 0.977093 -1.762330 10 6 0 -0.002328 -0.940094 -2.063267 11 1 0 -0.180926 -1.329764 -3.074573 12 1 0 0.997089 -1.302467 -1.785450 13 1 0 -1.140027 -2.609130 -1.145132 14 1 0 -1.153962 2.281405 -1.148732 15 6 0 -2.836953 -0.854928 -2.323165 16 1 0 -2.506630 -1.513714 -3.114318 17 6 0 -2.831332 0.528458 -2.324343 18 1 0 -2.504145 1.178565 -3.124404 19 8 0 -3.898802 -1.303417 -1.543690 20 8 0 -3.898743 0.984986 -1.553307 21 6 0 -4.696665 -0.157571 -1.280041 22 1 0 -4.994011 -0.154306 -0.227707 23 1 0 -5.586342 -0.160129 -1.934610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383213 0.000000 3 C 2.402231 2.732733 0.000000 4 C 1.411426 2.401569 1.382344 0.000000 5 H 1.087059 2.146173 3.378131 2.167458 0.000000 6 H 2.167193 3.377562 2.144853 1.087112 2.490776 7 C 2.517520 1.514987 2.559083 2.920886 3.490993 8 H 3.388621 2.156277 3.328758 3.846796 4.290721 9 H 2.998322 2.128672 3.274860 3.491192 3.859764 10 C 2.924050 2.559781 1.514305 2.519285 4.010600 11 H 3.842469 3.320116 2.155399 3.385871 4.920498 12 H 3.507743 3.286329 2.129504 3.011299 4.550648 13 H 3.385529 3.814104 1.088908 2.134810 4.268952 14 H 2.135129 1.088945 3.814875 3.385217 2.458876 15 C 3.157661 3.009615 2.309055 2.834820 3.897314 16 H 3.973052 3.698078 2.519398 3.462432 4.829073 17 C 2.829783 2.293738 3.015930 3.158809 3.426809 18 H 3.467225 2.516211 3.703692 3.978038 4.083552 19 O 3.551200 3.846500 2.938920 3.069215 4.005037 20 O 3.071069 2.927641 3.862629 3.563750 3.226715 21 C 3.693073 3.928993 3.944337 3.699998 3.828191 22 H 3.738221 4.292577 4.308596 3.746541 3.603111 23 H 4.756271 4.843065 4.856711 4.761885 4.887016 6 7 8 9 10 6 H 0.000000 7 C 4.007411 0.000000 8 H 4.925645 1.098264 0.000000 9 H 4.532511 1.098661 1.747102 0.000000 10 C 3.492541 1.557649 2.203593 2.181434 0.000000 11 H 4.288169 2.204090 2.343693 2.902379 1.098399 12 H 3.872801 2.181156 2.892049 2.279680 1.098786 13 H 2.457589 3.541350 4.216264 4.218484 2.218786 14 H 4.269007 2.218902 2.504177 2.586711 3.541284 15 C 3.431453 3.206159 3.344518 4.283260 2.847788 16 H 4.076787 3.454712 3.445606 4.503970 2.775838 17 C 3.901296 2.843940 2.810207 3.892246 3.198135 18 H 4.836039 2.777856 2.345214 3.759282 3.445840 19 O 3.226174 4.375490 4.651287 5.402511 3.947717 20 O 4.022353 3.947096 4.029367 4.897119 4.375847 21 C 3.839780 4.822049 5.010466 5.822600 4.823130 22 H 3.618037 5.373290 5.722987 6.284130 5.376211 23 H 4.896489 5.640263 5.661420 6.680017 5.639690 11 12 13 14 15 11 H 0.000000 12 H 1.746512 0.000000 13 H 2.505873 2.585467 0.000000 14 H 4.206685 4.228069 4.890556 0.000000 15 C 2.800814 3.897346 2.710082 3.748110 0.000000 16 H 2.333305 3.753206 2.635381 4.482874 1.081220 17 C 3.322722 4.277791 3.754399 2.696007 1.383398 18 H 3.419289 4.495215 4.486087 2.634868 2.210846 19 O 4.020808 4.901856 3.078080 4.532228 1.391491 20 O 4.636213 5.408835 4.549153 3.062386 2.259504 21 C 4.998627 5.829670 4.321807 4.303091 2.243422 22 H 5.714204 6.295880 4.660582 4.639715 3.087833 23 H 5.646776 6.683467 5.137178 5.121004 2.862317 16 17 18 19 20 16 H 0.000000 17 C 2.213585 0.000000 18 H 2.692299 1.081567 0.000000 19 O 2.109322 2.259354 3.256373 0.000000 20 O 3.258563 1.393657 2.109673 2.288423 0.000000 21 C 3.162269 2.245144 3.161342 1.420936 1.420137 22 H 4.045686 3.088565 4.045594 2.061977 2.062720 23 H 3.564902 2.866378 3.564779 2.075504 2.074770 21 22 23 21 C 0.000000 22 H 1.093541 0.000000 23 H 1.104533 1.806767 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 -0.811438 -0.697430 1.470687 2 6 0 -1.094475 -1.365052 0.292786 3 6 0 -1.112057 1.367598 0.280727 4 6 0 -0.819410 0.713953 1.463090 5 1 0 -0.366672 -1.230330 2.307286 6 1 0 -0.380510 1.260373 2.294116 7 6 0 -2.081249 -0.787693 -0.701257 8 1 0 -1.887006 -1.189273 -1.704844 9 1 0 -3.083861 -1.147881 -0.432762 10 6 0 -2.083408 0.769890 -0.715436 11 1 0 -1.876321 1.154323 -1.723309 12 1 0 -3.091253 1.131502 -0.468827 13 1 0 -0.976459 2.446640 0.225938 14 1 0 -0.951949 -2.443794 0.250341 15 6 0 0.757750 0.689809 -0.892370 16 1 0 0.449156 1.343409 -1.696492 17 6 0 0.755129 -0.693571 -0.885905 18 1 0 0.452732 -1.348883 -1.691454 19 8 0 1.795527 1.145087 -0.084912 20 8 0 1.800650 -1.143328 -0.081613 21 6 0 2.587841 0.002572 0.208273 22 1 0 2.854475 0.005862 1.268804 23 1 0 3.496163 0.003529 -0.420171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531690 0.9986103 0.9270804 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 649.0924881482 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003468 -0.000181 -0.001362 Ang= 0.43 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) = -500.490581683 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000053867 0.000060120 -0.000132122 2 6 0.000163099 -0.000057604 0.000151405 3 6 -0.000177389 -0.000090769 -0.000135103 4 6 0.000061692 0.000022663 0.000139134 5 1 -0.000049541 -0.000009411 -0.000024340 6 1 0.000008243 -0.000004174 -0.000001847 7 6 -0.000154111 0.000035382 -0.000011241 8 1 -0.000006448 -0.000001896 -0.000008639 9 1 0.000012401 0.000000474 -0.000006687 10 6 0.000121024 0.000029672 -0.000013125 11 1 0.000000316 0.000009321 0.000012749 12 1 -0.000020547 -0.000008255 0.000006480 13 1 0.000072520 -0.000014923 0.000049503 14 1 -0.000050171 -0.000010827 -0.000024505 15 6 0.000612089 0.000043114 0.000059771 16 1 -0.000036437 0.000034596 -0.000072362 17 6 -0.000328212 0.000020864 -0.000367894 18 1 0.000065466 0.000018261 0.000052471 19 8 -0.000430038 0.000046527 0.000046445 20 8 0.000306622 -0.000029051 0.000108427 21 6 -0.000127715 -0.000106488 0.000170738 22 1 -0.000029491 0.000049210 0.000033229 23 1 0.000040497 -0.000036806 -0.000032486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612089 RMS 0.000132677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395249 RMS 0.000050102 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 --- -0.03894 0.00003 0.00266 0.00396 0.00476 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02303 Eigenvalues --- 0.02373 0.02528 0.02837 0.03215 0.03509 Eigenvalues --- 0.03609 0.04079 0.04362 0.04645 0.05189 Eigenvalues --- 0.05189 0.05473 0.07201 0.07202 0.07503 Eigenvalues --- 0.07547 0.07945 0.08525 0.09195 0.09444 Eigenvalues --- 0.09547 0.10143 0.10659 0.10960 0.11804 Eigenvalues --- 0.11868 0.12634 0.14565 0.18599 0.18978 Eigenvalues --- 0.23119 0.25516 0.25785 0.25891 0.28657 Eigenvalues --- 0.29172 0.29886 0.30412 0.31508 0.31908 Eigenvalues --- 0.31965 0.32750 0.33967 0.35268 0.35270 Eigenvalues --- 0.35972 0.36064 0.37297 0.38793 0.39089 Eigenvalues --- 0.41526 0.41590 0.43833 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56261 0.56096 0.17498 -0.17421 -0.15640 D76 R18 D29 D1 D65 1 0.15627 -0.12383 -0.11812 0.11719 0.11219 RFO step: Lambda0=1.841569258D-11 Lambda=-1.36189889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02031166 RMS(Int)= 0.00026155 Iteration 2 RMS(Cart)= 0.00032587 RMS(Int)= 0.00007171 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61389 -0.00009 0.00000 -0.00238 -0.00241 2.61149 R2 2.66721 0.00001 0.00000 0.00012 0.00007 2.66728 R3 2.05424 0.00000 0.00000 0.00020 0.00020 2.05445 R4 2.86291 -0.00006 0.00000 -0.00123 -0.00119 2.86172 R5 2.05781 0.00000 0.00000 -0.00033 -0.00033 2.05748 R6 4.33454 -0.00004 0.00000 0.02355 0.02354 4.35808 R7 2.61225 0.00008 0.00000 0.00235 0.00233 2.61458 R8 2.86162 0.00006 0.00000 0.00110 0.00113 2.86275 R9 2.05774 0.00000 0.00000 0.00032 0.00032 2.05806 R10 4.36348 -0.00001 0.00000 -0.02506 -0.02507 4.33841 R11 2.05434 0.00000 0.00000 -0.00023 -0.00023 2.05411 R12 2.07542 0.00001 0.00000 -0.00058 -0.00058 2.07484 R13 2.07617 0.00001 0.00000 0.00052 0.00052 2.07669 R14 2.94353 0.00003 0.00000 0.00001 0.00009 2.94362 R15 2.07567 -0.00002 0.00000 0.00049 0.00049 2.07616 R16 2.07640 -0.00001 0.00000 -0.00051 -0.00051 2.07589 R17 2.04321 0.00002 0.00000 0.00067 0.00067 2.04388 R18 2.61424 -0.00005 0.00000 -0.00020 -0.00024 2.61401 R19 2.62954 0.00040 0.00000 0.00522 0.00521 2.63475 R20 2.04387 -0.00001 0.00000 -0.00069 -0.00069 2.04317 R21 2.63363 -0.00005 0.00000 -0.00252 -0.00252 2.63111 R22 2.68518 -0.00004 0.00000 -0.00185 -0.00185 2.68333 R23 2.68367 0.00012 0.00000 0.00224 0.00225 2.68592 R24 2.06649 0.00004 0.00000 0.00032 0.00032 2.06681 R25 2.08726 -0.00001 0.00000 -0.00015 -0.00015 2.08712 A1 2.06793 0.00004 0.00000 0.00087 0.00079 2.06872 A2 2.09726 -0.00002 0.00000 0.00078 0.00081 2.09807 A3 2.09054 -0.00002 0.00000 -0.00045 -0.00042 2.09013 A4 2.10376 0.00003 0.00000 -0.00340 -0.00349 2.10027 A5 2.07664 -0.00001 0.00000 0.00202 0.00198 2.07863 A6 1.70248 -0.00001 0.00000 -0.00348 -0.00342 1.69906 A7 2.02328 0.00000 0.00000 0.00337 0.00349 2.02678 A8 1.64736 -0.00001 0.00000 0.00428 0.00417 1.65153 A9 1.73598 -0.00003 0.00000 -0.00558 -0.00555 1.73043 A10 2.10811 -0.00002 0.00000 0.00363 0.00354 2.11165 A11 2.07744 -0.00001 0.00000 -0.00228 -0.00231 2.07512 A12 1.69543 -0.00002 0.00000 0.00244 0.00251 1.69794 A13 2.02407 0.00002 0.00000 -0.00317 -0.00304 2.02103 A14 1.64021 -0.00001 0.00000 -0.00419 -0.00430 1.63591 A15 1.73602 0.00005 0.00000 0.00635 0.00638 1.74240 A16 2.06990 -0.00003 0.00000 -0.00089 -0.00098 2.06892 A17 2.09004 0.00002 0.00000 0.00034 0.00037 2.09041 A18 2.09629 0.00000 0.00000 -0.00119 -0.00116 2.09513 A19 1.92307 0.00000 0.00000 0.00309 0.00320 1.92627 A20 1.88505 -0.00001 0.00000 -0.00355 -0.00346 1.88160 A21 1.96921 0.00002 0.00000 0.00084 0.00050 1.96972 A22 1.83884 0.00000 0.00000 0.00077 0.00073 1.83956 A23 1.93645 -0.00001 0.00000 -0.00016 -0.00007 1.93638 A24 1.90582 -0.00001 0.00000 -0.00116 -0.00106 1.90475 A25 1.96905 -0.00002 0.00000 -0.00113 -0.00146 1.96759 A26 1.92254 0.00000 0.00000 -0.00304 -0.00293 1.91961 A27 1.88685 0.00000 0.00000 0.00368 0.00378 1.89063 A28 1.93700 0.00000 0.00000 0.00010 0.00019 1.93719 A29 1.90532 0.00002 0.00000 0.00135 0.00145 1.90677 A30 1.83764 0.00000 0.00000 -0.00077 -0.00082 1.83682 A31 1.54007 0.00003 0.00000 0.00593 0.00602 1.54609 A32 1.86463 0.00003 0.00000 0.00681 0.00669 1.87132 A33 1.78552 0.00004 0.00000 0.00930 0.00936 1.79488 A34 2.22362 -0.00003 0.00000 -0.00494 -0.00511 2.21851 A35 2.03381 0.00006 0.00000 -0.00240 -0.00252 2.03129 A36 1.90274 -0.00008 0.00000 -0.00401 -0.00400 1.89874 A37 1.87200 -0.00001 0.00000 -0.00673 -0.00684 1.86516 A38 1.55070 -0.00001 0.00000 -0.00433 -0.00424 1.54646 A39 1.78637 -0.00010 0.00000 -0.01179 -0.01173 1.77463 A40 2.21797 0.00003 0.00000 0.00593 0.00577 2.22374 A41 1.90074 0.00002 0.00000 0.00357 0.00357 1.90431 A42 2.03091 0.00002 0.00000 0.00259 0.00247 2.03337 A43 1.84680 0.00004 0.00000 0.00268 0.00266 1.84946 A44 1.84756 0.00012 0.00000 -0.00025 -0.00026 1.84731 A45 1.87296 -0.00009 0.00000 -0.00051 -0.00052 1.87245 A46 1.91096 0.00007 0.00000 0.00298 0.00298 1.91394 A47 1.91820 -0.00002 0.00000 -0.00083 -0.00083 1.91737 A48 1.91298 0.00003 0.00000 -0.00156 -0.00157 1.91141 A49 1.91814 0.00000 0.00000 -0.00053 -0.00053 1.91761 A50 1.92973 0.00001 0.00000 0.00044 0.00044 1.93017 D1 -0.58633 0.00004 0.00000 0.00405 0.00411 -0.58222 D2 2.98988 -0.00001 0.00000 -0.00196 -0.00195 2.98793 D3 1.15298 0.00003 0.00000 0.00616 0.00612 1.15909 D4 2.80536 0.00004 0.00000 -0.00123 -0.00118 2.80418 D5 0.09838 -0.00001 0.00000 -0.00724 -0.00724 0.09114 D6 -1.73852 0.00003 0.00000 0.00088 0.00083 -1.73770 D7 0.00223 -0.00004 0.00000 -0.02091 -0.02091 -0.01867 D8 -2.89239 -0.00001 0.00000 -0.01291 -0.01291 -2.90530 D9 2.89472 -0.00004 0.00000 -0.01547 -0.01547 2.87926 D10 0.00010 -0.00001 0.00000 -0.00747 -0.00747 -0.00737 D11 2.73701 -0.00002 0.00000 0.03442 0.03439 2.77140 D12 -1.54614 -0.00002 0.00000 0.03500 0.03502 -1.51113 D13 0.56206 -0.00003 0.00000 0.03165 0.03165 0.59371 D14 -0.82654 0.00002 0.00000 0.04000 0.03998 -0.78656 D15 1.17350 0.00002 0.00000 0.04058 0.04061 1.21411 D16 -3.00148 0.00001 0.00000 0.03722 0.03724 -2.96425 D17 0.96675 -0.00001 0.00000 0.03655 0.03654 1.00329 D18 2.96678 -0.00001 0.00000 0.03713 0.03717 3.00395 D19 -1.20820 -0.00002 0.00000 0.03378 0.03380 -1.17440 D20 -0.99181 0.00000 0.00000 0.01772 0.01763 -0.97419 D21 3.04514 -0.00002 0.00000 0.01453 0.01454 3.05968 D22 1.00728 -0.00003 0.00000 0.01393 0.01394 1.02123 D23 1.13074 0.00002 0.00000 0.01452 0.01431 1.14505 D24 -1.11549 0.00000 0.00000 0.01133 0.01123 -1.10427 D25 3.12984 0.00000 0.00000 0.01072 0.01063 3.14047 D26 -3.10666 0.00002 0.00000 0.01800 0.01788 -3.08878 D27 0.93029 0.00000 0.00000 0.01481 0.01479 0.94508 D28 -1.10756 -0.00001 0.00000 0.01420 0.01420 -1.09337 D29 0.57618 0.00001 0.00000 0.00311 0.00305 0.57922 D30 -2.81329 -0.00001 0.00000 -0.00470 -0.00475 -2.81805 D31 -2.98416 0.00000 0.00000 -0.00258 -0.00259 -2.98675 D32 -0.09044 -0.00003 0.00000 -0.01038 -0.01039 -0.10083 D33 -1.15127 0.00004 0.00000 0.00575 0.00579 -1.14548 D34 1.74245 0.00002 0.00000 -0.00206 -0.00201 1.74044 D35 -0.53945 0.00000 0.00000 0.03247 0.03246 -0.50699 D36 -2.71459 0.00001 0.00000 0.03549 0.03552 -2.67908 D37 1.56926 0.00001 0.00000 0.03596 0.03595 1.60521 D38 3.00872 0.00002 0.00000 0.03785 0.03783 3.04655 D39 0.83358 0.00003 0.00000 0.04086 0.04088 0.87446 D40 -1.16576 0.00003 0.00000 0.04134 0.04131 -1.12444 D41 1.21892 -0.00004 0.00000 0.03342 0.03339 1.25231 D42 -0.95622 -0.00003 0.00000 0.03644 0.03645 -0.91978 D43 -2.95556 -0.00003 0.00000 0.03692 0.03688 -2.91868 D44 -3.03559 -0.00002 0.00000 0.01634 0.01634 -3.01926 D45 1.00086 -0.00001 0.00000 0.01806 0.01815 1.01901 D46 -0.99730 0.00005 0.00000 0.01594 0.01593 -0.98137 D47 1.12316 0.00001 0.00000 0.01304 0.01315 1.13631 D48 -1.12357 0.00002 0.00000 0.01476 0.01496 -1.10861 D49 -3.12173 0.00008 0.00000 0.01264 0.01274 -3.10899 D50 -0.92183 -0.00002 0.00000 0.01619 0.01621 -0.90562 D51 3.11462 -0.00001 0.00000 0.01791 0.01802 3.13264 D52 1.11646 0.00005 0.00000 0.01579 0.01580 1.13227 D53 -0.01348 0.00002 0.00000 -0.04575 -0.04574 -0.05923 D54 2.15374 0.00001 0.00000 -0.05052 -0.05055 2.10319 D55 -2.11162 0.00002 0.00000 -0.05060 -0.05057 -2.16220 D56 -2.18109 0.00001 0.00000 -0.05033 -0.05029 -2.23139 D57 -0.01387 -0.00001 0.00000 -0.05510 -0.05510 -0.06897 D58 2.00395 0.00001 0.00000 -0.05518 -0.05512 1.94883 D59 2.08283 0.00001 0.00000 -0.05049 -0.05051 2.03233 D60 -2.03313 0.00000 0.00000 -0.05526 -0.05531 -2.08844 D61 -0.01531 0.00001 0.00000 -0.05534 -0.05534 -0.07064 D62 -0.00525 -0.00001 0.00000 -0.02095 -0.02095 -0.02621 D63 1.77548 -0.00002 0.00000 -0.02957 -0.02967 1.74582 D64 -1.92632 0.00009 0.00000 -0.00579 -0.00582 -1.93214 D65 -1.76821 -0.00007 0.00000 -0.03234 -0.03225 -1.80045 D66 0.01253 -0.00008 0.00000 -0.04096 -0.04096 -0.02843 D67 2.59392 0.00004 0.00000 -0.01718 -0.01711 2.57680 D68 1.91222 0.00001 0.00000 -0.00883 -0.00881 1.90342 D69 -2.59022 0.00000 0.00000 -0.01745 -0.01753 -2.60775 D70 -0.00884 0.00012 0.00000 0.00633 0.00632 -0.00251 D71 2.16290 -0.00008 0.00000 0.00330 0.00321 2.16612 D72 -2.47569 0.00000 0.00000 0.01429 0.01430 -2.46140 D73 0.19286 -0.00010 0.00000 -0.00716 -0.00714 0.18572 D74 -2.15702 -0.00004 0.00000 0.00933 0.00939 -2.14762 D75 -0.17906 -0.00008 0.00000 -0.00237 -0.00239 -0.18145 D76 2.46970 0.00003 0.00000 0.01970 0.01968 2.48938 D77 -0.30213 0.00008 0.00000 0.00567 0.00565 -0.29647 D78 -2.37718 0.00006 0.00000 0.00618 0.00619 -2.37099 D79 1.78314 0.00001 0.00000 0.00426 0.00425 1.78739 D80 0.29689 0.00002 0.00000 -0.00230 -0.00228 0.29461 D81 2.37064 0.00006 0.00000 0.00011 0.00012 2.37075 D82 -1.78841 0.00010 0.00000 -0.00069 -0.00069 -1.78910 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.095455 0.001800 NO RMS Displacement 0.020308 0.001200 NO Predicted change in Energy=-7.226335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343620 0.543482 0.074275 2 6 0 -1.018804 1.205518 -1.094469 3 6 0 -1.000967 -1.527038 -1.095392 4 6 0 -1.323292 -0.867830 0.077565 5 1 0 -1.822481 1.078105 0.890853 6 1 0 -1.780419 -1.412292 0.899842 7 6 0 0.009181 0.624238 -2.042432 8 1 0 -0.120768 1.041517 -3.049659 9 1 0 1.000854 0.963269 -1.711818 10 6 0 -0.012527 -0.932906 -2.077697 11 1 0 -0.223217 -1.300745 -3.091282 12 1 0 0.988313 -1.314665 -1.834154 13 1 0 -1.124370 -2.608075 -1.142514 14 1 0 -1.169866 2.282189 -1.152602 15 6 0 -2.833769 -0.869847 -2.311771 16 1 0 -2.516733 -1.538686 -3.100406 17 6 0 -2.832389 0.513148 -2.339488 18 1 0 -2.492847 1.153727 -3.141589 19 8 0 -3.899749 -1.302169 -1.523913 20 8 0 -3.895908 0.985417 -1.574994 21 6 0 -4.694754 -0.151806 -1.277102 22 1 0 -4.988233 -0.126399 -0.223811 23 1 0 -5.586508 -0.165235 -1.928575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381941 0.000000 3 C 2.402620 2.732614 0.000000 4 C 1.411462 2.401073 1.383575 0.000000 5 H 1.087166 2.145608 3.377399 2.167323 0.000000 6 H 2.167350 3.377908 2.145151 1.086988 2.490769 7 C 2.513372 1.514355 2.558373 2.914814 3.487856 8 H 3.391514 2.157807 3.345352 3.856319 4.292411 9 H 2.977063 2.125752 3.254058 3.457813 3.841654 10 C 2.929593 2.559724 1.514902 2.523390 4.016515 11 H 3.831086 3.301753 2.153991 3.382185 4.906523 12 H 3.540159 3.305598 2.132629 3.032796 4.588200 13 H 3.385403 3.815356 1.089077 2.134623 4.267301 14 H 2.135070 1.088770 3.813399 3.385184 2.459966 15 C 3.148215 3.013812 2.295788 2.826743 3.882527 16 H 3.973690 3.714596 2.513516 3.460325 4.822834 17 C 2.836125 2.306195 3.010687 3.166484 3.431354 18 H 3.469136 2.523130 3.687700 3.977123 4.088484 19 O 3.534745 3.843534 2.938900 3.064557 3.976410 20 O 3.070760 2.925248 3.863047 3.575448 3.223056 21 C 3.679639 3.922791 3.945675 3.703319 3.802981 22 H 3.717633 4.276496 4.315060 3.751312 3.565850 23 H 4.745080 4.841344 4.855501 4.763743 4.864459 6 7 8 9 10 6 H 0.000000 7 C 4.000888 0.000000 8 H 4.937021 1.097959 0.000000 9 H 4.494390 1.098937 1.747563 0.000000 10 C 3.495854 1.557695 2.203355 2.180892 0.000000 11 H 4.285603 2.204462 2.344871 2.920108 1.098658 12 H 3.892319 2.182069 2.873866 2.281252 1.098514 13 H 2.455914 3.541559 4.238389 4.194661 2.217421 14 H 4.270187 2.220529 2.497738 2.600826 3.540067 15 C 3.423193 3.222918 3.399730 4.292388 2.831639 16 H 4.069413 3.489669 3.521458 4.534465 2.771994 17 C 3.912444 2.859213 2.852438 3.910285 3.179816 18 H 4.839956 2.783639 2.376510 3.779744 3.411435 19 O 3.221533 4.388580 4.701219 5.402168 3.943796 20 O 4.043404 3.949515 4.053328 4.898723 4.360427 21 C 3.849839 4.828559 5.048497 5.819993 4.813972 22 H 3.634032 5.370753 5.748188 6.266634 5.370755 23 H 4.903203 5.652253 5.708537 6.686841 5.628572 11 12 13 14 15 11 H 0.000000 12 H 1.745957 0.000000 13 H 2.513740 2.571907 0.000000 14 H 4.182348 4.249660 4.890486 0.000000 15 C 2.758314 3.877408 2.703820 3.748010 0.000000 16 H 2.305844 3.733487 2.629755 4.495228 1.081574 17 C 3.265452 4.265445 3.753945 2.702256 1.383273 18 H 3.343379 4.463275 4.474392 2.641927 2.213522 19 O 3.996690 4.897913 3.090887 4.520814 1.394250 20 O 4.584138 5.404920 4.558689 3.048170 2.261190 21 C 4.960439 5.827504 4.335783 4.285402 2.247084 22 H 5.683912 6.302721 4.683179 4.609108 3.090956 23 H 5.604120 6.675206 5.147429 5.108693 2.867209 16 17 18 19 20 16 H 0.000000 17 C 2.211030 0.000000 18 H 2.692833 1.081201 0.000000 19 O 2.110451 2.258273 3.260011 0.000000 20 O 3.255779 1.392323 2.109770 2.288159 0.000000 21 C 3.160957 2.244824 3.166879 1.419959 1.421327 22 H 4.046933 3.087520 4.047111 2.063371 2.062766 23 H 3.561330 2.866047 3.575165 2.074012 2.075366 21 22 23 21 C 0.000000 22 H 1.093709 0.000000 23 H 1.104455 1.807114 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 -0.802026 -0.691725 1.471877 2 6 0 -1.093234 -1.364766 0.300565 3 6 0 -1.111747 1.367654 0.273704 4 6 0 -0.822806 0.719546 1.461453 5 1 0 -0.346490 -1.218484 2.306707 6 1 0 -0.389438 1.271868 2.291319 7 6 0 -2.093939 -0.792862 -0.681672 8 1 0 -1.935232 -1.219417 -1.680860 9 1 0 -3.094542 -1.129326 -0.376307 10 6 0 -2.071639 0.763898 -0.730794 11 1 0 -1.832247 1.122410 -1.741343 12 1 0 -3.079112 1.147380 -0.519429 13 1 0 -0.987332 2.448270 0.220060 14 1 0 -0.940297 -2.441852 0.256781 15 6 0 0.755144 0.700147 -0.883790 16 1 0 0.460536 1.361460 -1.687329 17 6 0 0.754913 -0.683046 -0.898665 18 1 0 0.438532 -1.331231 -1.704118 19 8 0 1.798127 1.140333 -0.069937 20 8 0 1.796338 -1.147631 -0.099817 21 6 0 2.586076 -0.007269 0.210120 22 1 0 2.849427 -0.022731 1.271536 23 1 0 3.496028 0.000572 -0.415777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532165 0.9993192 0.9278201 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 649.1666776554 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000519 -0.000348 0.000595 Ang= 0.10 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) = -500.490542603 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000116734 -0.000141180 0.000447673 2 6 -0.000069080 0.000134628 -0.000412592 3 6 0.000159297 0.000013501 0.000409958 4 6 0.000031766 -0.000098193 -0.000465615 5 1 0.000020599 -0.000023891 -0.000009974 6 1 0.000031880 -0.000026780 0.000045009 7 6 0.000241187 -0.000098494 0.000034582 8 1 -0.000147794 -0.000031337 -0.000029703 9 1 0.000015002 -0.000005081 -0.000149500 10 6 -0.000186885 0.000142716 -0.000032801 11 1 0.000146589 0.000002224 -0.000014623 12 1 0.000031431 0.000068211 0.000175764 13 1 -0.000185117 0.000040963 -0.000098444 14 1 0.000155409 0.000043183 0.000079351 15 6 -0.001379513 -0.000043629 -0.000057494 16 1 0.000185148 -0.000058357 0.000154602 17 6 0.000642693 0.000092563 0.000541366 18 1 -0.000232838 -0.000050772 -0.000124299 19 8 0.000815711 -0.000174554 -0.000067890 20 8 -0.000380784 -0.000103866 -0.000068275 21 6 0.000237384 0.000334995 -0.000359869 22 1 0.000052298 -0.000137313 -0.000052969 23 1 -0.000067649 0.000120463 0.000055739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379513 RMS 0.000272491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741194 RMS 0.000101585 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 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00007 0.00093 0.00315 0.00454 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02375 0.02528 0.02837 0.03215 0.03515 Eigenvalues --- 0.03610 0.04079 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07201 0.07503 Eigenvalues --- 0.07545 0.07942 0.08524 0.09188 0.09449 Eigenvalues --- 0.09544 0.10105 0.10658 0.10962 0.11802 Eigenvalues --- 0.11867 0.12635 0.14563 0.18592 0.18975 Eigenvalues --- 0.23125 0.25513 0.25773 0.25882 0.28652 Eigenvalues --- 0.29189 0.29886 0.30411 0.31507 0.31907 Eigenvalues --- 0.31963 0.32739 0.33959 0.35268 0.35270 Eigenvalues --- 0.35972 0.36063 0.37238 0.38793 0.39079 Eigenvalues --- 0.41522 0.41586 0.43832 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 0.56215 0.56097 -0.17534 0.17491 -0.15427 D76 R18 D29 D1 D35 1 0.15387 -0.12384 -0.11849 0.11699 0.11263 RFO step: Lambda0=4.433228256D-08 Lambda=-1.21841067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08908821 RMS(Int)= 0.00959085 Iteration 2 RMS(Cart)= 0.00936140 RMS(Int)= 0.00145383 Iteration 3 RMS(Cart)= 0.00009522 RMS(Int)= 0.00145096 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61149 0.00037 0.00000 -0.00537 -0.00488 2.60661 R2 2.66728 0.00000 0.00000 -0.00006 0.00088 2.66816 R3 2.05445 -0.00003 0.00000 0.00088 0.00088 2.05532 R4 2.86172 0.00006 0.00000 -0.00262 -0.00276 2.85896 R5 2.05748 0.00002 0.00000 0.00014 0.00014 2.05762 R6 4.35808 0.00004 0.00000 0.11726 0.11717 4.47525 R7 2.61458 -0.00033 0.00000 0.00534 0.00575 2.62033 R8 2.86275 0.00003 0.00000 0.00231 0.00216 2.86491 R9 2.05806 -0.00002 0.00000 -0.00015 -0.00015 2.05791 R10 4.33841 0.00007 0.00000 -0.09877 -0.09901 4.23940 R11 2.05411 0.00003 0.00000 -0.00019 -0.00019 2.05392 R12 2.07484 0.00003 0.00000 0.00183 0.00183 2.07667 R13 2.07669 -0.00003 0.00000 0.00031 0.00031 2.07700 R14 2.94362 -0.00016 0.00000 0.00149 0.00112 2.94473 R15 2.07616 -0.00002 0.00000 -0.00169 -0.00169 2.07447 R16 2.07589 0.00004 0.00000 -0.00041 -0.00041 2.07548 R17 2.04388 -0.00002 0.00000 0.00126 0.00126 2.04514 R18 2.61401 0.00010 0.00000 -0.00123 -0.00241 2.61160 R19 2.63475 -0.00074 0.00000 0.01040 0.00967 2.64442 R20 2.04317 -0.00001 0.00000 -0.00240 -0.00240 2.04077 R21 2.63111 -0.00003 0.00000 -0.01880 -0.01851 2.61260 R22 2.68333 0.00014 0.00000 -0.00553 -0.00537 2.67796 R23 2.68592 -0.00030 0.00000 0.01115 0.01203 2.69795 R24 2.06681 -0.00007 0.00000 0.00237 0.00237 2.06918 R25 2.08712 0.00002 0.00000 -0.00259 -0.00259 2.08452 A1 2.06872 -0.00012 0.00000 0.00919 0.00792 2.07663 A2 2.09807 0.00007 0.00000 -0.00688 -0.00627 2.09179 A3 2.09013 0.00004 0.00000 -0.00125 -0.00059 2.08954 A4 2.10027 -0.00003 0.00000 0.02659 0.02351 2.12378 A5 2.07863 0.00003 0.00000 0.00116 0.00130 2.07993 A6 1.69906 -0.00006 0.00000 -0.02438 -0.02346 1.67560 A7 2.02678 -0.00002 0.00000 -0.00443 -0.00330 2.02347 A8 1.65153 0.00005 0.00000 -0.04561 -0.04638 1.60515 A9 1.73043 0.00005 0.00000 0.01466 0.01513 1.74556 A10 2.11165 -0.00001 0.00000 -0.02544 -0.02864 2.08301 A11 2.07512 0.00000 0.00000 -0.00055 -0.00052 2.07460 A12 1.69794 0.00002 0.00000 0.03766 0.03849 1.73643 A13 2.02103 0.00002 0.00000 0.00132 0.00241 2.02344 A14 1.63591 0.00003 0.00000 0.03921 0.03860 1.67451 A15 1.74240 -0.00008 0.00000 -0.01846 -0.01791 1.72449 A16 2.06892 0.00011 0.00000 -0.00843 -0.00977 2.05916 A17 2.09041 -0.00004 0.00000 0.00184 0.00254 2.09295 A18 2.09513 -0.00005 0.00000 0.00682 0.00746 2.10259 A19 1.92627 0.00001 0.00000 -0.00848 -0.00632 1.91994 A20 1.88160 0.00006 0.00000 0.01081 0.01289 1.89448 A21 1.96972 -0.00007 0.00000 0.00280 -0.00401 1.96570 A22 1.83956 -0.00001 0.00000 -0.00713 -0.00816 1.83141 A23 1.93638 0.00002 0.00000 0.00207 0.00382 1.94020 A24 1.90475 -0.00001 0.00000 -0.00036 0.00192 1.90668 A25 1.96759 0.00012 0.00000 0.00382 -0.00330 1.96429 A26 1.91961 0.00001 0.00000 0.00646 0.00887 1.92848 A27 1.89063 -0.00005 0.00000 -0.01346 -0.01146 1.87917 A28 1.93719 -0.00007 0.00000 -0.00268 -0.00071 1.93647 A29 1.90677 -0.00005 0.00000 -0.00107 0.00115 1.90792 A30 1.83682 0.00004 0.00000 0.00671 0.00565 1.84247 A31 1.54609 -0.00004 0.00000 0.04447 0.04567 1.59176 A32 1.87132 -0.00007 0.00000 0.02897 0.02663 1.89795 A33 1.79488 -0.00011 0.00000 -0.00722 -0.00501 1.78987 A34 2.21851 0.00001 0.00000 -0.01925 -0.02044 2.19807 A35 2.03129 -0.00008 0.00000 -0.01963 -0.01954 2.01175 A36 1.89874 0.00018 0.00000 -0.00051 -0.00240 1.89635 A37 1.86516 0.00004 0.00000 -0.02752 -0.03036 1.83480 A38 1.54646 0.00004 0.00000 -0.05227 -0.05088 1.49558 A39 1.77463 0.00010 0.00000 0.03671 0.03908 1.81372 A40 2.22374 -0.00003 0.00000 0.01562 0.01409 2.23783 A41 1.90431 -0.00004 0.00000 0.00993 0.00915 1.91346 A42 2.03337 -0.00001 0.00000 0.00054 0.00122 2.03459 A43 1.84946 -0.00015 0.00000 0.01956 0.01337 1.86283 A44 1.84731 -0.00019 0.00000 0.01354 0.00980 1.85710 A45 1.87245 0.00019 0.00000 0.00921 0.00613 1.87858 A46 1.91394 -0.00019 0.00000 0.00912 0.00978 1.92372 A47 1.91737 0.00010 0.00000 -0.00264 -0.00178 1.91559 A48 1.91141 -0.00001 0.00000 -0.00905 -0.00855 1.90286 A49 1.91761 -0.00006 0.00000 -0.00126 -0.00026 1.91735 A50 1.93017 -0.00002 0.00000 -0.00496 -0.00503 1.92514 D1 -0.58222 -0.00002 0.00000 0.03561 0.03681 -0.54540 D2 2.98793 0.00003 0.00000 -0.02441 -0.02411 2.96382 D3 1.15909 -0.00001 0.00000 -0.02714 -0.02799 1.13110 D4 2.80418 -0.00002 0.00000 0.03092 0.03199 2.83617 D5 0.09114 0.00003 0.00000 -0.02910 -0.02893 0.06221 D6 -1.73770 0.00000 0.00000 -0.03183 -0.03282 -1.77051 D7 -0.01867 0.00003 0.00000 0.02416 0.02411 0.00543 D8 -2.90530 -0.00002 0.00000 0.02216 0.02203 -2.88327 D9 2.87926 0.00003 0.00000 0.02801 0.02811 2.90736 D10 -0.00737 -0.00002 0.00000 0.02601 0.02603 0.01866 D11 2.77140 -0.00005 0.00000 -0.17063 -0.17161 2.59978 D12 -1.51113 -0.00002 0.00000 -0.17753 -0.17752 -1.68864 D13 0.59371 -0.00003 0.00000 -0.16890 -0.16883 0.42488 D14 -0.78656 -0.00009 0.00000 -0.11129 -0.11173 -0.89828 D15 1.21411 -0.00006 0.00000 -0.11819 -0.11763 1.09647 D16 -2.96425 -0.00007 0.00000 -0.10956 -0.10894 -3.07319 D17 1.00329 -0.00001 0.00000 -0.11931 -0.11902 0.88427 D18 3.00395 0.00003 0.00000 -0.12622 -0.12493 2.87902 D19 -1.17440 0.00001 0.00000 -0.11759 -0.11624 -1.29064 D20 -0.97419 0.00001 0.00000 -0.08614 -0.08494 -1.05913 D21 3.05968 0.00002 0.00000 -0.07759 -0.07811 2.98157 D22 1.02123 0.00002 0.00000 -0.06952 -0.06997 0.95126 D23 1.14505 -0.00002 0.00000 -0.07231 -0.07236 1.07269 D24 -1.10427 -0.00001 0.00000 -0.06377 -0.06553 -1.16980 D25 3.14047 -0.00001 0.00000 -0.05569 -0.05739 3.08308 D26 -3.08878 -0.00002 0.00000 -0.08449 -0.08363 3.11078 D27 0.94508 0.00000 0.00000 -0.07595 -0.07679 0.86829 D28 -1.09337 -0.00001 0.00000 -0.06787 -0.06865 -1.16202 D29 0.57922 -0.00002 0.00000 0.04388 0.04256 0.62178 D30 -2.81805 0.00002 0.00000 0.04513 0.04389 -2.77415 D31 -2.98675 0.00002 0.00000 -0.02168 -0.02191 -3.00866 D32 -0.10083 0.00006 0.00000 -0.02043 -0.02058 -0.12141 D33 -1.14548 -0.00007 0.00000 -0.02066 -0.01963 -1.16510 D34 1.74044 -0.00002 0.00000 -0.01941 -0.01829 1.72215 D35 -0.50699 -0.00003 0.00000 -0.17540 -0.17504 -0.68203 D36 -2.67908 -0.00004 0.00000 -0.17958 -0.17842 -2.85749 D37 1.60521 -0.00006 0.00000 -0.18357 -0.18344 1.42176 D38 3.04655 -0.00007 0.00000 -0.11159 -0.11201 2.93454 D39 0.87446 -0.00007 0.00000 -0.11577 -0.11539 0.75907 D40 -1.12444 -0.00009 0.00000 -0.11976 -0.12042 -1.24486 D41 1.25231 0.00000 0.00000 -0.11108 -0.11221 1.14011 D42 -0.91978 0.00000 0.00000 -0.11526 -0.11559 -1.03536 D43 -2.91868 -0.00002 0.00000 -0.11925 -0.12061 -3.03929 D44 -3.01926 0.00003 0.00000 -0.08875 -0.08850 -3.10776 D45 1.01901 0.00005 0.00000 -0.09119 -0.09216 0.92685 D46 -0.98137 -0.00008 0.00000 -0.09879 -0.09775 -1.07911 D47 1.13631 0.00003 0.00000 -0.07618 -0.07501 1.06130 D48 -1.10861 0.00005 0.00000 -0.07862 -0.07867 -1.18728 D49 -3.10899 -0.00007 0.00000 -0.08622 -0.08426 3.08994 D50 -0.90562 0.00001 0.00000 -0.08348 -0.08308 -0.98871 D51 3.13264 0.00003 0.00000 -0.08592 -0.08674 3.04590 D52 1.13227 -0.00009 0.00000 -0.09352 -0.09233 1.03994 D53 -0.05923 0.00002 0.00000 0.22075 0.22048 0.16125 D54 2.10319 0.00006 0.00000 0.23005 0.22913 2.33232 D55 -2.16220 0.00004 0.00000 0.23603 0.23627 -1.92593 D56 -2.23139 0.00005 0.00000 0.22824 0.22889 -2.00249 D57 -0.06897 0.00009 0.00000 0.23754 0.23755 0.16858 D58 1.94883 0.00006 0.00000 0.24352 0.24468 2.19351 D59 2.03233 0.00005 0.00000 0.23593 0.23548 2.26781 D60 -2.08844 0.00009 0.00000 0.24522 0.24413 -1.84431 D61 -0.07064 0.00006 0.00000 0.25121 0.25127 0.18062 D62 -0.02621 0.00003 0.00000 0.10313 0.10289 0.07668 D63 1.74582 0.00010 0.00000 0.01705 0.01568 1.76150 D64 -1.93214 -0.00008 0.00000 0.06965 0.06870 -1.86344 D65 -1.80045 0.00014 0.00000 0.02840 0.02947 -1.77099 D66 -0.02843 0.00021 0.00000 -0.05768 -0.05774 -0.08617 D67 2.57680 0.00002 0.00000 -0.00508 -0.00472 2.57208 D68 1.90342 -0.00004 0.00000 0.10848 0.10887 2.01228 D69 -2.60775 0.00003 0.00000 0.02240 0.02166 -2.58609 D70 -0.00251 -0.00016 0.00000 0.07499 0.07468 0.07216 D71 2.16612 0.00008 0.00000 -0.11811 -0.12051 2.04561 D72 -2.46140 -0.00004 0.00000 -0.07608 -0.07620 -2.53760 D73 0.18572 0.00014 0.00000 -0.14720 -0.14724 0.03848 D74 -2.14762 0.00001 0.00000 0.04029 0.04210 -2.10552 D75 -0.18145 0.00008 0.00000 0.03006 0.02987 -0.15158 D76 2.48938 -0.00008 0.00000 0.08102 0.08009 2.56947 D77 -0.29647 -0.00013 0.00000 0.16646 0.16594 -0.13053 D78 -2.37099 -0.00012 0.00000 0.16692 0.16716 -2.20384 D79 1.78739 -0.00003 0.00000 0.16890 0.16824 1.95564 D80 0.29461 0.00002 0.00000 -0.12161 -0.12137 0.17324 D81 2.37075 -0.00011 0.00000 -0.11038 -0.11088 2.25987 D82 -1.78910 -0.00018 0.00000 -0.12317 -0.12271 -1.91181 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.424993 0.001800 NO RMS Displacement 0.092863 0.001200 NO Predicted change in Energy=-1.361334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316612 0.561022 0.077567 2 6 0 -0.959877 1.218608 -1.081290 3 6 0 -1.079234 -1.509553 -1.109760 4 6 0 -1.384122 -0.849276 0.070829 5 1 0 -1.753471 1.117848 0.903422 6 1 0 -1.886683 -1.371793 0.880599 7 6 0 -0.014439 0.599708 -2.087251 8 1 0 -0.265306 0.944021 -3.100245 9 1 0 0.997413 0.985598 -1.899443 10 6 0 0.007063 -0.956571 -2.011187 11 1 0 -0.062541 -1.399550 -3.013189 12 1 0 0.974182 -1.287318 -1.609258 13 1 0 -1.246648 -2.583943 -1.169590 14 1 0 -1.067240 2.300967 -1.131874 15 6 0 -2.801246 -0.822763 -2.373016 16 1 0 -2.458452 -1.422083 -3.206414 17 6 0 -2.856987 0.557595 -2.335248 18 1 0 -2.509943 1.260829 -3.077727 19 8 0 -3.906744 -1.334340 -1.684253 20 8 0 -3.926601 0.958166 -1.556240 21 6 0 -4.676060 -0.221158 -1.263303 22 1 0 -4.855371 -0.271313 -0.184285 23 1 0 -5.633955 -0.201781 -1.809979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379358 0.000000 3 C 2.398620 2.730919 0.000000 4 C 1.411930 2.404892 1.386619 0.000000 5 H 1.087629 2.139866 3.377977 2.167765 0.000000 6 H 2.169244 3.379076 2.152320 1.086885 2.493307 7 C 2.526576 1.512894 2.557002 2.938179 3.498118 8 H 3.369038 2.152674 3.262596 3.810954 4.274833 9 H 3.073034 2.134163 3.340934 3.594501 3.929491 10 C 2.901396 2.555599 1.516048 2.506332 3.987184 11 H 3.869019 3.375232 2.160742 3.400080 4.953420 12 H 3.392562 3.209205 2.124948 2.928509 4.420234 13 H 3.383948 3.814371 1.089000 2.136962 4.272879 14 H 2.133621 1.088847 3.810603 3.386878 2.452165 15 C 3.181880 3.037497 2.243395 2.825124 3.949538 16 H 4.002629 3.706093 2.511145 3.496086 4.882520 17 C 2.862594 2.368201 2.989201 3.152432 3.467076 18 H 3.445235 2.527894 3.687117 3.953912 4.054903 19 O 3.661311 3.945267 2.890597 3.111145 4.164838 20 O 3.104689 3.015769 3.794269 3.518295 3.286020 21 C 3.700761 3.989495 3.823702 3.607118 3.876746 22 H 3.644745 4.266070 4.080313 3.528271 3.568565 23 H 4.773275 4.939180 4.790204 4.692310 4.915498 6 7 8 9 10 6 H 0.000000 7 C 4.024953 0.000000 8 H 4.882518 1.098927 0.000000 9 H 4.648003 1.099103 1.743018 0.000000 10 C 3.481538 1.558285 2.207370 2.182957 0.000000 11 H 4.299982 2.203793 2.353937 2.837757 1.097762 12 H 3.793556 2.183281 2.956053 2.291483 1.098299 13 H 2.466217 3.534978 4.139685 4.279032 2.220003 14 H 4.267400 2.217075 2.521683 2.565570 3.541027 15 C 3.424014 3.141875 3.175119 4.233704 2.834682 16 H 4.127121 3.363534 3.227942 4.410000 2.779214 17 C 3.873720 2.853656 2.729717 3.902501 3.255840 18 H 4.794528 2.765079 2.266995 3.710209 3.519898 19 O 3.265045 4.364973 4.522835 5.429473 3.945564 20 O 3.940579 3.964275 3.973567 4.936036 4.398512 21 C 3.701474 4.804521 4.918003 5.835172 4.799146 22 H 3.340381 5.273953 5.572123 6.227092 5.239314 23 H 4.759221 5.683152 5.639152 6.737426 5.694846 11 12 13 14 15 11 H 0.000000 12 H 1.748831 0.000000 13 H 2.490733 2.608951 0.000000 14 H 4.271135 4.155850 4.888349 0.000000 15 C 2.871064 3.879819 2.639463 3.782182 0.000000 16 H 2.403795 3.788409 2.639516 4.483335 1.082240 17 C 3.478354 4.313771 3.717689 2.773203 1.381999 18 H 3.615461 4.559449 4.474279 2.636214 2.218745 19 O 4.067950 4.881728 2.983705 4.645790 1.399368 20 O 4.755258 5.390981 4.458495 3.187342 2.259481 21 C 5.072994 5.760349 4.165622 4.404767 2.260159 22 H 5.678629 6.086584 4.397950 4.675947 3.051896 23 H 5.824347 6.699712 5.033215 5.251520 2.954127 16 17 18 19 20 16 H 0.000000 17 C 2.199291 0.000000 18 H 2.686490 1.079932 0.000000 19 O 2.102908 2.259469 3.260019 0.000000 20 O 3.247171 1.382529 2.100821 2.296163 0.000000 21 C 3.183660 2.250455 3.190687 1.417118 1.427692 22 H 4.025265 3.050782 4.027468 2.068774 2.063126 23 H 3.677361 2.926450 3.675032 2.069240 2.079643 21 22 23 21 C 0.000000 22 H 1.094964 0.000000 23 H 1.103083 1.803859 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 -0.866042 -0.800482 1.423642 2 6 0 -1.189638 -1.375410 0.212291 3 6 0 -1.013888 1.345690 0.362764 4 6 0 -0.769705 0.605532 1.509608 5 1 0 -0.473797 -1.418068 2.228421 6 1 0 -0.289274 1.064378 2.369821 7 6 0 -2.081524 -0.672947 -0.787676 8 1 0 -1.797572 -0.958347 -1.810203 9 1 0 -3.107674 -1.046754 -0.663935 10 6 0 -2.074442 0.875527 -0.613234 11 1 0 -1.956028 1.379086 -1.581474 12 1 0 -3.049881 1.202229 -0.228470 13 1 0 -0.822452 2.417621 0.378169 14 1 0 -1.102339 -2.454593 0.096833 15 6 0 0.742749 0.700840 -0.874657 16 1 0 0.445638 1.359157 -1.680627 17 6 0 0.768912 -0.680064 -0.923030 18 1 0 0.437496 -1.327006 -1.721705 19 8 0 1.830109 1.142661 -0.112638 20 8 0 1.798316 -1.153211 -0.130664 21 6 0 2.559304 -0.012083 0.265601 22 1 0 2.696501 -0.034143 1.351712 23 1 0 3.537611 -0.018780 -0.243972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9436086 0.9976201 0.9282934 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 648.7597776638 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= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 -0.032075 0.001462 0.009726 Ang= -3.85 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) = -500.490165117 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -0.000408633 -0.000786063 0.001628932 2 6 -0.000473299 0.000964232 -0.001525226 3 6 0.000478063 -0.000466416 0.001357461 4 6 -0.000187252 0.000130124 -0.001378857 5 1 -0.000055484 -0.000095846 -0.000092305 6 1 -0.000065665 -0.000031140 0.000071306 7 6 0.000907270 -0.000773530 -0.000191488 8 1 0.000084724 -0.000119533 -0.000198545 9 1 0.000026391 -0.000405398 0.000228194 10 6 -0.000657624 0.001055351 -0.000482154 11 1 -0.000155566 0.000340651 -0.000105228 12 1 0.000212978 0.000233480 0.000113753 13 1 -0.000242029 0.000057189 -0.000063471 14 1 0.000291992 0.000114096 0.000316402 15 6 -0.003235781 -0.001052480 -0.001142744 16 1 0.000464460 -0.000228452 0.000426206 17 6 0.002770950 0.001119428 0.000497929 18 1 -0.000302783 -0.000077012 -0.000280013 19 8 0.002776058 -0.000603055 0.000528740 20 8 -0.001747093 -0.001189047 0.000346916 21 6 -0.000372440 0.001747605 -0.000023455 22 1 -0.000088653 -0.000369727 -0.000017567 23 1 -0.000020584 0.000435544 -0.000014783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235781 RMS 0.000887827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001375966 RMS 0.000322777 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00067 0.00095 0.00317 0.00455 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02301 Eigenvalues --- 0.02377 0.02528 0.02835 0.03213 0.03520 Eigenvalues --- 0.03610 0.04077 0.04362 0.04640 0.05181 Eigenvalues --- 0.05185 0.05467 0.07191 0.07200 0.07503 Eigenvalues --- 0.07546 0.07945 0.08522 0.09174 0.09498 Eigenvalues --- 0.09541 0.10128 0.10658 0.10967 0.11799 Eigenvalues --- 0.11867 0.12660 0.14551 0.18548 0.18968 Eigenvalues --- 0.23351 0.25503 0.25831 0.26022 0.28625 Eigenvalues --- 0.29597 0.29898 0.30409 0.31505 0.31904 Eigenvalues --- 0.32041 0.32739 0.33958 0.35269 0.35271 Eigenvalues --- 0.35972 0.36063 0.37385 0.38794 0.39098 Eigenvalues --- 0.41526 0.41652 0.43823 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 -0.56438 -0.55865 0.17616 -0.17321 0.15594 D76 R18 D1 D29 D63 1 -0.15136 0.12411 -0.11849 0.11676 0.11502 RFO step: Lambda0=3.525183641D-07 Lambda=-5.82962769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04037331 RMS(Int)= 0.00115563 Iteration 2 RMS(Cart)= 0.00145977 RMS(Int)= 0.00041504 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00041504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60661 0.00138 0.00000 0.00673 0.00689 2.61350 R2 2.66816 -0.00028 0.00000 -0.00153 -0.00124 2.66692 R3 2.05532 -0.00010 0.00000 -0.00093 -0.00093 2.05439 R4 2.85896 0.00064 0.00000 0.00374 0.00371 2.86266 R5 2.05762 0.00007 0.00000 0.00033 0.00033 2.05795 R6 4.47525 -0.00017 0.00000 -0.10058 -0.10060 4.37465 R7 2.62033 -0.00082 0.00000 -0.00678 -0.00667 2.61366 R8 2.86491 0.00042 0.00000 -0.00191 -0.00197 2.86295 R9 2.05791 -0.00002 0.00000 -0.00032 -0.00032 2.05759 R10 4.23940 -0.00022 0.00000 0.08852 0.08844 4.32784 R11 2.05392 0.00010 0.00000 0.00051 0.00051 2.05443 R12 2.07667 0.00013 0.00000 -0.00032 -0.00032 2.07635 R13 2.07700 -0.00008 0.00000 -0.00087 -0.00087 2.07614 R14 2.94473 -0.00090 0.00000 -0.00234 -0.00245 2.94228 R15 2.07447 -0.00003 0.00000 0.00037 0.00037 2.07484 R16 2.07548 0.00016 0.00000 0.00104 0.00104 2.07653 R17 2.04514 -0.00005 0.00000 -0.00161 -0.00161 2.04353 R18 2.61160 0.00070 0.00000 0.00303 0.00297 2.61457 R19 2.64442 -0.00129 0.00000 -0.01191 -0.01211 2.63232 R20 2.04077 0.00004 0.00000 0.00221 0.00221 2.04298 R21 2.61260 0.00101 0.00000 0.01639 0.01666 2.62926 R22 2.67796 0.00133 0.00000 0.00860 0.00833 2.68630 R23 2.69795 -0.00096 0.00000 -0.01295 -0.01287 2.68508 R24 2.06918 0.00001 0.00000 -0.00164 -0.00164 2.06754 R25 2.08452 0.00003 0.00000 0.00179 0.00179 2.08632 A1 2.07663 -0.00027 0.00000 -0.00575 -0.00586 2.07077 A2 2.09179 0.00017 0.00000 0.00284 0.00287 2.09466 A3 2.08954 0.00010 0.00000 0.00079 0.00083 2.09037 A4 2.12378 -0.00021 0.00000 -0.00966 -0.01041 2.11337 A5 2.07993 0.00000 0.00000 -0.00328 -0.00338 2.07655 A6 1.67560 -0.00032 0.00000 0.01573 0.01589 1.69149 A7 2.02347 0.00018 0.00000 -0.00103 -0.00109 2.02238 A8 1.60515 0.00017 0.00000 0.02462 0.02458 1.62973 A9 1.74556 0.00025 0.00000 -0.00159 -0.00150 1.74405 A10 2.08301 -0.00006 0.00000 0.01484 0.01395 2.09696 A11 2.07460 -0.00007 0.00000 0.00295 0.00278 2.07738 A12 1.73643 -0.00006 0.00000 -0.02875 -0.02861 1.70782 A13 2.02344 0.00024 0.00000 0.00288 0.00284 2.02628 A14 1.67451 -0.00002 0.00000 -0.01858 -0.01850 1.65601 A15 1.72449 -0.00015 0.00000 0.00432 0.00444 1.72893 A16 2.05916 0.00041 0.00000 0.00816 0.00801 2.06717 A17 2.09295 -0.00018 0.00000 -0.00252 -0.00246 2.09049 A18 2.10259 -0.00020 0.00000 -0.00391 -0.00385 2.09875 A19 1.91994 0.00014 0.00000 0.00004 0.00034 1.92028 A20 1.89448 0.00023 0.00000 -0.00381 -0.00351 1.89097 A21 1.96570 -0.00019 0.00000 0.00334 0.00239 1.96809 A22 1.83141 0.00007 0.00000 0.00527 0.00512 1.83653 A23 1.94020 -0.00005 0.00000 -0.00326 -0.00302 1.93719 A24 1.90668 -0.00016 0.00000 -0.00152 -0.00119 1.90548 A25 1.96429 0.00051 0.00000 0.00603 0.00503 1.96932 A26 1.92848 0.00005 0.00000 -0.00180 -0.00145 1.92702 A27 1.87917 -0.00013 0.00000 0.00168 0.00197 1.88114 A28 1.93647 -0.00031 0.00000 -0.00073 -0.00047 1.93600 A29 1.90792 -0.00035 0.00000 -0.00428 -0.00395 1.90397 A30 1.84247 0.00021 0.00000 -0.00139 -0.00155 1.84092 A31 1.59176 -0.00010 0.00000 -0.03699 -0.03643 1.55533 A32 1.89795 -0.00019 0.00000 -0.02478 -0.02504 1.87290 A33 1.78987 -0.00046 0.00000 -0.01152 -0.01097 1.77889 A34 2.19807 0.00009 0.00000 0.02135 0.02019 2.21826 A35 2.01175 0.00002 0.00000 0.01691 0.01611 2.02786 A36 1.89635 0.00033 0.00000 0.00873 0.00741 1.90376 A37 1.83480 0.00012 0.00000 0.02869 0.02816 1.86296 A38 1.49558 0.00010 0.00000 0.03687 0.03727 1.53284 A39 1.81372 0.00024 0.00000 -0.01382 -0.01308 1.80064 A40 2.23783 0.00003 0.00000 -0.01155 -0.01270 2.22513 A41 1.91346 -0.00048 0.00000 -0.01098 -0.01150 1.90196 A42 2.03459 0.00027 0.00000 -0.00362 -0.00388 2.03071 A43 1.86283 0.00005 0.00000 -0.00742 -0.00974 1.85309 A44 1.85710 0.00018 0.00000 -0.00138 -0.00266 1.85444 A45 1.87858 -0.00007 0.00000 -0.00194 -0.00343 1.87514 A46 1.92372 -0.00027 0.00000 -0.01112 -0.01071 1.91301 A47 1.91559 0.00037 0.00000 0.00159 0.00192 1.91752 A48 1.90286 0.00021 0.00000 0.00902 0.00940 1.91226 A49 1.91735 -0.00022 0.00000 -0.00062 -0.00028 1.91706 A50 1.92514 -0.00003 0.00000 0.00300 0.00296 1.92809 D1 -0.54540 0.00008 0.00000 -0.02582 -0.02561 -0.57102 D2 2.96382 0.00014 0.00000 0.01852 0.01855 2.98237 D3 1.13110 0.00004 0.00000 0.01171 0.01158 1.14268 D4 2.83617 0.00005 0.00000 -0.01598 -0.01579 2.82038 D5 0.06221 0.00012 0.00000 0.02837 0.02837 0.09058 D6 -1.77051 0.00002 0.00000 0.02155 0.02140 -1.74911 D7 0.00543 0.00002 0.00000 0.00755 0.00755 0.01298 D8 -2.88327 -0.00011 0.00000 0.00054 0.00052 -2.88275 D9 2.90736 0.00005 0.00000 -0.00199 -0.00196 2.90540 D10 0.01866 -0.00007 0.00000 -0.00900 -0.00899 0.00966 D11 2.59978 -0.00014 0.00000 0.06685 0.06667 2.66646 D12 -1.68864 0.00013 0.00000 0.07105 0.07101 -1.61763 D13 0.42488 -0.00004 0.00000 0.06865 0.06862 0.49350 D14 -0.89828 -0.00024 0.00000 0.02348 0.02343 -0.87485 D15 1.09647 0.00004 0.00000 0.02768 0.02777 1.12424 D16 -3.07319 -0.00014 0.00000 0.02528 0.02538 -3.04781 D17 0.88427 0.00016 0.00000 0.03399 0.03405 0.91832 D18 2.87902 0.00043 0.00000 0.03818 0.03839 2.91741 D19 -1.29064 0.00026 0.00000 0.03578 0.03600 -1.25464 D20 -1.05913 0.00014 0.00000 0.03257 0.03317 -1.02596 D21 2.98157 0.00006 0.00000 0.03069 0.03024 3.01181 D22 0.95126 -0.00024 0.00000 0.02614 0.02600 0.97726 D23 1.07269 -0.00009 0.00000 0.02807 0.02861 1.10130 D24 -1.16980 -0.00016 0.00000 0.02619 0.02568 -1.14412 D25 3.08308 -0.00047 0.00000 0.02164 0.02144 3.10452 D26 3.11078 0.00017 0.00000 0.03211 0.03270 -3.13971 D27 0.86829 0.00009 0.00000 0.03023 0.02977 0.89806 D28 -1.16202 -0.00021 0.00000 0.02568 0.02553 -1.13648 D29 0.62178 -0.00032 0.00000 -0.03095 -0.03118 0.59060 D30 -2.77415 -0.00018 0.00000 -0.02368 -0.02390 -2.79805 D31 -3.00866 -0.00001 0.00000 0.01600 0.01598 -2.99268 D32 -0.12141 0.00012 0.00000 0.02327 0.02326 -0.09815 D33 -1.16510 -0.00024 0.00000 0.00430 0.00449 -1.16061 D34 1.72215 -0.00011 0.00000 0.01157 0.01177 1.73392 D35 -0.68203 0.00023 0.00000 0.07445 0.07454 -0.60748 D36 -2.85749 0.00022 0.00000 0.07231 0.07254 -2.78495 D37 1.42176 0.00002 0.00000 0.07397 0.07405 1.49581 D38 2.93454 0.00001 0.00000 0.02895 0.02885 2.96339 D39 0.75907 0.00000 0.00000 0.02681 0.02684 0.78591 D40 -1.24486 -0.00020 0.00000 0.02847 0.02835 -1.21650 D41 1.14011 0.00014 0.00000 0.03313 0.03289 1.17300 D42 -1.03536 0.00013 0.00000 0.03099 0.03088 -1.00448 D43 -3.03929 -0.00007 0.00000 0.03265 0.03239 -3.00689 D44 -3.10776 0.00018 0.00000 0.03858 0.03879 -3.06896 D45 0.92685 0.00019 0.00000 0.03932 0.03884 0.96569 D46 -1.07911 0.00011 0.00000 0.04495 0.04529 -1.03383 D47 1.06130 0.00027 0.00000 0.03437 0.03458 1.09588 D48 -1.18728 0.00027 0.00000 0.03511 0.03462 -1.15266 D49 3.08994 0.00020 0.00000 0.04074 0.04107 3.13101 D50 -0.98871 0.00006 0.00000 0.03479 0.03501 -0.95370 D51 3.04590 0.00006 0.00000 0.03553 0.03505 3.08095 D52 1.03994 -0.00001 0.00000 0.04116 0.04150 1.08144 D53 0.16125 -0.00021 0.00000 -0.08672 -0.08676 0.07450 D54 2.33232 0.00001 0.00000 -0.08512 -0.08526 2.24706 D55 -1.92593 -0.00013 0.00000 -0.08979 -0.08976 -2.01569 D56 -2.00249 -0.00020 0.00000 -0.08677 -0.08668 -2.08917 D57 0.16858 0.00001 0.00000 -0.08518 -0.08518 0.08339 D58 2.19351 -0.00013 0.00000 -0.08985 -0.08968 2.10383 D59 2.26781 -0.00016 0.00000 -0.09041 -0.09047 2.17734 D60 -1.84431 0.00005 0.00000 -0.08882 -0.08897 -1.93328 D61 0.18062 -0.00008 0.00000 -0.09348 -0.09348 0.08715 D62 0.07668 0.00004 0.00000 -0.04146 -0.04151 0.03517 D63 1.76150 0.00028 0.00000 0.02677 0.02624 1.78774 D64 -1.86344 -0.00010 0.00000 -0.03491 -0.03509 -1.89853 D65 -1.77099 0.00028 0.00000 0.01783 0.01831 -1.75268 D66 -0.08617 0.00052 0.00000 0.08606 0.08606 -0.00011 D67 2.57208 0.00015 0.00000 0.02438 0.02473 2.59681 D68 2.01228 -0.00043 0.00000 -0.06274 -0.06284 1.94944 D69 -2.58609 -0.00019 0.00000 0.00549 0.00491 -2.58118 D70 0.07216 -0.00056 0.00000 -0.05620 -0.05642 0.01574 D71 2.04561 0.00020 0.00000 0.07202 0.07145 2.11706 D72 -2.53760 -0.00014 0.00000 0.02878 0.02860 -2.50900 D73 0.03848 0.00050 0.00000 0.10199 0.10194 0.14042 D74 -2.10552 0.00024 0.00000 -0.03513 -0.03485 -2.14038 D75 -0.15158 0.00030 0.00000 -0.01368 -0.01384 -0.16542 D76 2.56947 -0.00007 0.00000 -0.06949 -0.06993 2.49954 D77 -0.13053 -0.00036 0.00000 -0.11053 -0.11046 -0.24099 D78 -2.20384 -0.00042 0.00000 -0.11397 -0.11374 -2.31758 D79 1.95564 -0.00045 0.00000 -0.11153 -0.11175 1.84389 D80 0.17324 0.00002 0.00000 0.07750 0.07741 0.25065 D81 2.25987 -0.00022 0.00000 0.06812 0.06784 2.32771 D82 -1.91181 -0.00027 0.00000 0.07709 0.07729 -1.83452 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.162093 0.001800 NO RMS Displacement 0.040288 0.001200 NO Predicted change in Energy=-3.673958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326722 0.548658 0.076196 2 6 0 -0.992906 1.208246 -1.092653 3 6 0 -1.034142 -1.524447 -1.098716 4 6 0 -1.356197 -0.862301 0.072089 5 1 0 -1.780969 1.095647 0.898587 6 1 0 -1.840879 -1.394564 0.886759 7 6 0 -0.009962 0.607542 -2.076403 8 1 0 -0.221848 0.973088 -3.090677 9 1 0 0.993437 0.985674 -1.837185 10 6 0 0.007113 -0.948845 -2.036649 11 1 0 -0.111723 -1.368168 -3.044395 12 1 0 0.993634 -1.288730 -1.692082 13 1 0 -1.187961 -2.600812 -1.156373 14 1 0 -1.112869 2.289560 -1.140984 15 6 0 -2.824887 -0.836695 -2.349804 16 1 0 -2.482899 -1.470040 -3.156850 17 6 0 -2.838820 0.546545 -2.323028 18 1 0 -2.511777 1.223033 -3.100321 19 8 0 -3.898647 -1.317342 -1.603909 20 8 0 -3.909127 0.973160 -1.543104 21 6 0 -4.688266 -0.183327 -1.270365 22 1 0 -4.941147 -0.212152 -0.206284 23 1 0 -5.605311 -0.170811 -1.884984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383003 0.000000 3 C 2.400788 2.733010 0.000000 4 C 1.411273 2.403283 1.383091 0.000000 5 H 1.087136 2.144471 3.378145 2.167277 0.000000 6 H 2.167368 3.378128 2.147046 1.087156 2.490960 7 C 2.524085 1.514856 2.559334 2.930667 3.496467 8 H 3.380825 2.154515 3.296273 3.828642 4.284870 9 H 3.038939 2.132939 3.310154 3.546988 3.897932 10 C 2.913030 2.558165 1.515007 2.512545 3.999099 11 H 3.858566 3.350178 2.158923 3.393684 4.940028 12 H 3.447731 3.246620 2.125916 2.969149 4.482771 13 H 3.384914 3.814581 1.088828 2.135379 4.270636 14 H 2.134947 1.089021 3.815053 3.385998 2.455938 15 C 3.170045 3.019663 2.290195 2.832539 3.921193 16 H 3.983024 3.695160 2.517493 3.473450 4.849951 17 C 2.835969 2.314966 3.007459 3.149540 3.435020 18 H 3.456791 2.517523 3.706545 3.968397 4.067134 19 O 3.594371 3.883723 2.916076 3.078974 4.070572 20 O 3.077524 2.960155 3.834196 3.534858 3.241283 21 C 3.694457 3.952688 3.896240 3.655937 3.846102 22 H 3.704416 4.288564 4.217018 3.654046 3.594134 23 H 4.761323 4.878921 4.831784 4.728981 4.896711 6 7 8 9 10 6 H 0.000000 7 C 4.017589 0.000000 8 H 4.903779 1.098759 0.000000 9 H 4.595515 1.098645 1.745944 0.000000 10 C 3.487127 1.556988 2.203912 2.180593 0.000000 11 H 4.294724 2.202451 2.344302 2.866934 1.097956 12 H 3.833547 2.179623 2.923917 2.279028 1.098850 13 H 2.460838 3.539445 4.177041 4.252633 2.220829 14 H 4.267846 2.218242 2.515615 2.573197 3.541729 15 C 3.428533 3.175589 3.255767 4.261855 2.851468 16 H 4.094956 3.405749 3.329506 4.456115 2.779686 17 C 3.881562 2.840243 2.760393 3.887811 3.227622 18 H 4.816507 2.772421 2.303550 3.733415 3.491886 19 O 3.231687 4.364664 4.579891 5.412096 3.946899 20 O 3.973413 3.952413 3.998876 4.911393 4.390288 21 C 3.771988 4.812660 4.959811 5.828345 4.818692 22 H 3.493495 5.337211 5.656527 6.270081 5.327122 23 H 4.832296 5.652469 5.634171 6.699495 5.668126 11 12 13 14 15 11 H 0.000000 12 H 1.748393 0.000000 13 H 2.498465 2.601518 0.000000 14 H 4.243140 4.188702 4.890972 0.000000 15 C 2.850645 3.901030 2.686245 3.763738 0.000000 16 H 2.376025 3.776863 2.637691 4.480546 1.081390 17 C 3.409333 4.295815 3.740625 2.722909 1.383569 18 H 3.532380 4.536519 4.489234 2.633140 2.214451 19 O 4.051959 4.893158 3.032392 4.580894 1.392961 20 O 4.707012 5.401426 4.508612 3.116676 2.258742 21 C 5.049334 5.803770 4.255510 4.349180 2.250391 22 H 5.719666 6.211943 4.549150 4.667754 3.076246 23 H 5.740854 6.695747 5.093993 5.175809 2.896588 16 17 18 19 20 16 H 0.000000 17 C 2.211008 0.000000 18 H 2.693822 1.081101 0.000000 19 O 2.106961 2.261512 3.258245 0.000000 20 O 3.256920 1.391344 2.107119 2.291332 0.000000 21 C 3.174603 2.249725 3.172333 1.421527 1.420882 22 H 4.041177 3.078311 4.041911 2.064366 2.063278 23 H 3.613184 2.891359 3.604137 2.075148 2.074269 21 22 23 21 C 0.000000 22 H 1.094097 0.000000 23 H 1.104031 1.805784 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 -0.829467 -0.738540 1.453603 2 6 0 -1.130210 -1.370704 0.260867 3 6 0 -1.073178 1.361168 0.315351 4 6 0 -0.791808 0.671964 1.481015 5 1 0 -0.404382 -1.305973 2.277731 6 1 0 -0.329891 1.183484 2.321781 7 6 0 -2.078352 -0.742720 -0.739859 8 1 0 -1.836841 -1.087729 -1.754705 9 1 0 -3.090910 -1.119482 -0.540364 10 6 0 -2.087766 0.812530 -0.666918 11 1 0 -1.934972 1.252648 -1.661130 12 1 0 -3.082652 1.151232 -0.346055 13 1 0 -0.911472 2.437518 0.285881 14 1 0 -1.014976 -2.451474 0.192873 15 6 0 0.751978 0.689028 -0.893792 16 1 0 0.439108 1.341748 -1.697207 17 6 0 0.757153 -0.694529 -0.896593 18 1 0 0.450797 -1.352049 -1.698212 19 8 0 1.804537 1.146655 -0.104464 20 8 0 1.800005 -1.144645 -0.093042 21 6 0 2.576804 0.000707 0.228921 22 1 0 2.796334 0.005035 1.300758 23 1 0 3.512596 -0.004460 -0.356871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9496451 0.9990688 0.9280523 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 649.0148671791 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.019698 -0.001338 -0.006672 Ang= 2.39 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) = -500.490522682 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.000172508 0.000310978 -0.000333746 2 6 -0.000039504 -0.000229097 0.000270224 3 6 0.000110958 0.000005515 -0.000041954 4 6 -0.000083956 -0.000133320 0.000102209 5 1 -0.000024649 0.000014449 -0.000000437 6 1 0.000015291 0.000001818 -0.000014395 7 6 -0.000196603 0.000181747 -0.000009774 8 1 0.000130167 0.000077974 0.000031608 9 1 -0.000020588 0.000025255 0.000107030 10 6 0.000123358 -0.000126559 0.000183040 11 1 -0.000123936 -0.000007339 0.000018980 12 1 -0.000009482 -0.000109518 -0.000178760 13 1 0.000079510 -0.000009297 -0.000001706 14 1 -0.000076328 -0.000031447 -0.000037948 15 6 0.000024086 0.000456396 0.000009663 16 1 -0.000082381 0.000042804 -0.000062651 17 6 -0.000575777 -0.000478552 0.000000860 18 1 0.000008056 -0.000107615 -0.000040878 19 8 -0.000073153 0.000333582 0.000284913 20 8 0.000695044 0.000261156 0.000172557 21 6 0.000035800 -0.000444546 -0.000425059 22 1 -0.000033065 0.000042333 -0.000025253 23 1 -0.000055355 -0.000076719 -0.000008521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695044 RMS 0.000195212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425790 RMS 0.000085068 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 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00034 0.00055 0.00332 0.00468 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02303 Eigenvalues --- 0.02378 0.02528 0.02837 0.03215 0.03523 Eigenvalues --- 0.03615 0.04079 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05476 0.07195 0.07201 0.07504 Eigenvalues --- 0.07546 0.07943 0.08524 0.09186 0.09478 Eigenvalues --- 0.09545 0.10113 0.10658 0.10965 0.11803 Eigenvalues --- 0.11868 0.12652 0.14564 0.18595 0.18981 Eigenvalues --- 0.23215 0.25516 0.25870 0.25878 0.28652 Eigenvalues --- 0.29361 0.29889 0.30412 0.31508 0.31906 Eigenvalues --- 0.31997 0.32738 0.33960 0.35269 0.35270 Eigenvalues --- 0.35973 0.36063 0.37300 0.38794 0.39087 Eigenvalues --- 0.41538 0.41613 0.43832 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 -0.56465 -0.55785 -0.17585 0.17532 0.15330 D76 R18 D29 D1 D35 1 -0.15066 0.12396 0.11812 -0.11744 -0.11370 RFO step: Lambda0=6.971813821D-07 Lambda=-2.20515474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05429609 RMS(Int)= 0.00287840 Iteration 2 RMS(Cart)= 0.00365296 RMS(Int)= 0.00086080 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00086077 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00036 0.00000 -0.00222 -0.00229 2.61121 R2 2.66692 0.00014 0.00000 0.00070 0.00053 2.66745 R3 2.05439 0.00002 0.00000 -0.00023 -0.00023 2.05416 R4 2.86266 -0.00015 0.00000 -0.00148 -0.00130 2.86136 R5 2.05795 -0.00002 0.00000 -0.00029 -0.00029 2.05766 R6 4.37465 0.00003 0.00000 -0.02046 -0.02055 4.35410 R7 2.61366 0.00005 0.00000 0.00010 0.00001 2.61367 R8 2.86295 -0.00011 0.00000 -0.00072 -0.00051 2.86244 R9 2.05759 0.00000 0.00000 0.00027 0.00027 2.05785 R10 4.32784 0.00011 0.00000 0.00021 0.00011 4.32795 R11 2.05443 -0.00002 0.00000 -0.00054 -0.00054 2.05388 R12 2.07635 -0.00003 0.00000 -0.00102 -0.00102 2.07533 R13 2.07614 0.00001 0.00000 0.00036 0.00036 2.07650 R14 2.94228 0.00015 0.00000 0.00158 0.00208 2.94436 R15 2.07484 0.00000 0.00000 0.00075 0.00075 2.07558 R16 2.07653 -0.00003 0.00000 -0.00053 -0.00053 2.07600 R17 2.04353 0.00000 0.00000 0.00081 0.00081 2.04434 R18 2.61457 -0.00043 0.00000 -0.00057 -0.00084 2.61373 R19 2.63232 -0.00005 0.00000 0.00371 0.00364 2.63596 R20 2.04298 -0.00004 0.00000 0.00080 0.00080 2.04379 R21 2.62926 -0.00037 0.00000 0.00217 0.00227 2.63153 R22 2.68630 -0.00040 0.00000 -0.00844 -0.00852 2.67778 R23 2.68508 0.00021 0.00000 0.00022 0.00021 2.68529 R24 2.06754 -0.00002 0.00000 -0.00324 -0.00324 2.06431 R25 2.08632 0.00005 0.00000 0.00326 0.00326 2.08958 A1 2.07077 0.00003 0.00000 -0.00085 -0.00088 2.06989 A2 2.09466 -0.00003 0.00000 0.00186 0.00187 2.09653 A3 2.09037 -0.00001 0.00000 -0.00087 -0.00087 2.08950 A4 2.11337 0.00006 0.00000 -0.00589 -0.00622 2.10715 A5 2.07655 -0.00001 0.00000 0.00092 0.00077 2.07733 A6 1.69149 0.00000 0.00000 0.00066 0.00092 1.69241 A7 2.02238 -0.00005 0.00000 0.00151 0.00196 2.02434 A8 1.62973 0.00001 0.00000 0.01569 0.01528 1.64501 A9 1.74405 -0.00002 0.00000 -0.00786 -0.00774 1.73631 A10 2.09696 0.00003 0.00000 0.00933 0.00898 2.10594 A11 2.07738 0.00002 0.00000 -0.00085 -0.00097 2.07641 A12 1.70782 -0.00007 0.00000 -0.01076 -0.01048 1.69734 A13 2.02628 -0.00005 0.00000 -0.00372 -0.00330 2.02297 A14 1.65601 0.00003 0.00000 -0.00748 -0.00788 1.64813 A15 1.72893 0.00004 0.00000 0.00757 0.00770 1.73663 A16 2.06717 -0.00007 0.00000 0.00095 0.00090 2.06806 A17 2.09049 0.00004 0.00000 -0.00033 -0.00032 2.09017 A18 2.09875 0.00003 0.00000 -0.00175 -0.00173 2.09702 A19 1.92028 -0.00003 0.00000 0.00204 0.00232 1.92261 A20 1.89097 -0.00004 0.00000 -0.00559 -0.00534 1.88563 A21 1.96809 0.00003 0.00000 0.00210 0.00122 1.96931 A22 1.83653 -0.00001 0.00000 0.00140 0.00127 1.83779 A23 1.93719 0.00001 0.00000 -0.00020 0.00007 1.93725 A24 1.90548 0.00004 0.00000 0.00002 0.00027 1.90575 A25 1.96932 -0.00009 0.00000 0.00031 -0.00055 1.96877 A26 1.92702 -0.00002 0.00000 -0.00596 -0.00568 1.92134 A27 1.88114 0.00003 0.00000 0.00550 0.00574 1.88689 A28 1.93600 0.00004 0.00000 0.00000 0.00025 1.93625 A29 1.90397 0.00009 0.00000 0.00302 0.00325 1.90722 A30 1.84092 -0.00004 0.00000 -0.00274 -0.00286 1.83806 A31 1.55533 0.00002 0.00000 -0.00271 -0.00273 1.55260 A32 1.87290 0.00004 0.00000 -0.00020 -0.00044 1.87247 A33 1.77889 -0.00004 0.00000 -0.00249 -0.00124 1.77766 A34 2.21826 -0.00003 0.00000 0.00010 0.00040 2.21866 A35 2.02786 0.00001 0.00000 0.01015 0.01093 2.03879 A36 1.90376 0.00001 0.00000 -0.00666 -0.00815 1.89561 A37 1.86296 0.00003 0.00000 0.00271 0.00245 1.86541 A38 1.53284 0.00004 0.00000 0.01293 0.01303 1.54588 A39 1.80064 -0.00018 0.00000 -0.02800 -0.02700 1.77364 A40 2.22513 -0.00007 0.00000 -0.00433 -0.00418 2.22095 A41 1.90196 0.00015 0.00000 -0.00081 -0.00223 1.89973 A42 2.03071 -0.00004 0.00000 0.01027 0.01119 2.04190 A43 1.85309 -0.00004 0.00000 -0.01583 -0.02177 1.83132 A44 1.85444 -0.00015 0.00000 -0.02110 -0.02644 1.82800 A45 1.87514 -0.00001 0.00000 -0.00682 -0.01145 1.86369 A46 1.91301 -0.00001 0.00000 -0.00013 0.00107 1.91408 A47 1.91752 0.00000 0.00000 0.00243 0.00347 1.92099 A48 1.91226 -0.00007 0.00000 -0.00340 -0.00229 1.90997 A49 1.91706 0.00012 0.00000 0.00274 0.00390 1.92096 A50 1.92809 -0.00003 0.00000 0.00485 0.00478 1.93287 D1 -0.57102 -0.00002 0.00000 -0.00628 -0.00617 -0.57718 D2 2.98237 -0.00002 0.00000 0.00292 0.00286 2.98523 D3 1.14268 0.00001 0.00000 0.01151 0.01118 1.15386 D4 2.82038 -0.00001 0.00000 -0.00677 -0.00659 2.81379 D5 0.09058 0.00000 0.00000 0.00244 0.00244 0.09302 D6 -1.74911 0.00002 0.00000 0.01103 0.01076 -1.73835 D7 0.01298 -0.00001 0.00000 -0.01677 -0.01678 -0.00380 D8 -2.88275 0.00002 0.00000 -0.01144 -0.01139 -2.89414 D9 2.90540 -0.00002 0.00000 -0.01588 -0.01596 2.88944 D10 0.00966 0.00000 0.00000 -0.01056 -0.01056 -0.00090 D11 2.66646 0.00007 0.00000 0.05746 0.05735 2.72381 D12 -1.61763 0.00001 0.00000 0.05712 0.05714 -1.56050 D13 0.49350 0.00005 0.00000 0.05464 0.05459 0.54809 D14 -0.87485 0.00007 0.00000 0.04846 0.04840 -0.82645 D15 1.12424 0.00002 0.00000 0.04812 0.04819 1.17243 D16 -3.04781 0.00005 0.00000 0.04564 0.04564 -3.00217 D17 0.91832 0.00005 0.00000 0.04790 0.04788 0.96620 D18 2.91741 0.00000 0.00000 0.04756 0.04767 2.96508 D19 -1.25464 0.00003 0.00000 0.04507 0.04512 -1.20952 D20 -1.02596 -0.00003 0.00000 0.02791 0.02811 -0.99785 D21 3.01181 0.00002 0.00000 0.02740 0.02734 3.03915 D22 0.97726 0.00006 0.00000 0.01577 0.01491 0.99217 D23 1.10130 0.00002 0.00000 0.02482 0.02473 1.12603 D24 -1.14412 0.00008 0.00000 0.02431 0.02396 -1.12016 D25 3.10452 0.00012 0.00000 0.01269 0.01153 3.11605 D26 -3.13971 -0.00002 0.00000 0.02871 0.02895 -3.11076 D27 0.89806 0.00003 0.00000 0.02820 0.02818 0.92624 D28 -1.13648 0.00007 0.00000 0.01657 0.01575 -1.12074 D29 0.59060 0.00003 0.00000 -0.00709 -0.00724 0.58336 D30 -2.79805 0.00001 0.00000 -0.01223 -0.01245 -2.81050 D31 -2.99268 0.00002 0.00000 0.00397 0.00403 -2.98865 D32 -0.09815 0.00000 0.00000 -0.00117 -0.00118 -0.09933 D33 -1.16061 0.00003 0.00000 0.00608 0.00644 -1.15418 D34 1.73392 0.00001 0.00000 0.00094 0.00123 1.73515 D35 -0.60748 0.00001 0.00000 0.05596 0.05601 -0.55147 D36 -2.78495 0.00004 0.00000 0.06033 0.06045 -2.72451 D37 1.49581 0.00008 0.00000 0.06365 0.06365 1.55946 D38 2.96339 0.00000 0.00000 0.04463 0.04461 3.00800 D39 0.78591 0.00003 0.00000 0.04900 0.04905 0.83497 D40 -1.21650 0.00007 0.00000 0.05232 0.05226 -1.16425 D41 1.17300 -0.00005 0.00000 0.04071 0.04064 1.21364 D42 -1.00448 -0.00002 0.00000 0.04507 0.04508 -0.95940 D43 -3.00689 0.00003 0.00000 0.04839 0.04829 -2.95861 D44 -3.06896 0.00000 0.00000 0.03149 0.03151 -3.03745 D45 0.96569 0.00002 0.00000 0.03248 0.03224 0.99792 D46 -1.03383 0.00001 0.00000 0.04106 0.04199 -0.99183 D47 1.09588 -0.00002 0.00000 0.02550 0.02578 1.12166 D48 -1.15266 -0.00001 0.00000 0.02649 0.02651 -1.12615 D49 3.13101 -0.00001 0.00000 0.03507 0.03626 -3.11591 D50 -0.95370 0.00001 0.00000 0.02965 0.02961 -0.92409 D51 3.08095 0.00003 0.00000 0.03064 0.03033 3.11128 D52 1.08144 0.00002 0.00000 0.03922 0.04009 1.12152 D53 0.07450 -0.00002 0.00000 -0.07347 -0.07346 0.00104 D54 2.24706 -0.00007 0.00000 -0.08111 -0.08118 2.16589 D55 -2.01569 -0.00005 0.00000 -0.08265 -0.08258 -2.09827 D56 -2.08917 -0.00001 0.00000 -0.07756 -0.07749 -2.16666 D57 0.08339 -0.00007 0.00000 -0.08521 -0.08520 -0.00181 D58 2.10383 -0.00005 0.00000 -0.08675 -0.08661 2.01722 D59 2.17734 -0.00003 0.00000 -0.07916 -0.07922 2.09812 D60 -1.93328 -0.00009 0.00000 -0.08680 -0.08694 -2.02022 D61 0.08715 -0.00007 0.00000 -0.08834 -0.08834 -0.00120 D62 0.03517 -0.00004 0.00000 -0.03515 -0.03519 -0.00002 D63 1.78774 0.00001 0.00000 -0.01753 -0.01760 1.77014 D64 -1.89853 0.00009 0.00000 -0.00388 -0.00439 -1.90291 D65 -1.75268 -0.00008 0.00000 -0.03138 -0.03135 -1.78403 D66 -0.00011 -0.00004 0.00000 -0.01376 -0.01376 -0.01387 D67 2.59681 0.00004 0.00000 -0.00011 -0.00055 2.59626 D68 1.94944 -0.00006 0.00000 -0.04114 -0.04050 1.90894 D69 -2.58118 -0.00001 0.00000 -0.02352 -0.02291 -2.60409 D70 0.01574 0.00006 0.00000 -0.00988 -0.00970 0.00604 D71 2.11706 0.00008 0.00000 0.11134 0.11037 2.22743 D72 -2.50900 0.00009 0.00000 0.10954 0.10938 -2.39962 D73 0.14042 0.00005 0.00000 0.11524 0.11448 0.25490 D74 -2.14038 -0.00012 0.00000 -0.08841 -0.08739 -2.22777 D75 -0.16542 -0.00011 0.00000 -0.09894 -0.09803 -0.26345 D76 2.49954 -0.00007 0.00000 -0.09165 -0.09121 2.40833 D77 -0.24099 -0.00011 0.00000 -0.17662 -0.17661 -0.41761 D78 -2.31758 -0.00002 0.00000 -0.16851 -0.16787 -2.48545 D79 1.84389 0.00003 0.00000 -0.17599 -0.17675 1.66713 D80 0.25065 0.00014 0.00000 0.17032 0.17006 0.42071 D81 2.32771 0.00008 0.00000 0.16431 0.16352 2.49124 D82 -1.83452 0.00008 0.00000 0.16989 0.17048 -1.66404 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.304380 0.001800 NO RMS Displacement 0.054683 0.001200 NO Predicted change in Energy=-1.520178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312858 0.545258 0.080489 2 6 0 -0.998687 1.206109 -1.091655 3 6 0 -1.004457 -1.526579 -1.094424 4 6 0 -1.313846 -0.866295 0.080846 5 1 0 -1.773252 1.084678 0.904301 6 1 0 -1.774013 -1.405218 0.904916 7 6 0 -0.002395 0.617850 -2.068412 8 1 0 -0.183229 1.012485 -3.077198 9 1 0 0.998398 0.977314 -1.791577 10 6 0 -0.004761 -0.940237 -2.069736 11 1 0 -0.188708 -1.331622 -3.079367 12 1 0 0.994510 -1.304640 -1.794919 13 1 0 -1.141894 -2.605653 -1.145067 14 1 0 -1.137634 2.284829 -1.143460 15 6 0 -2.836422 -0.855432 -2.293894 16 1 0 -2.525179 -1.509341 -3.097553 17 6 0 -2.841107 0.527680 -2.297500 18 1 0 -2.523794 1.181334 -3.098592 19 8 0 -3.884864 -1.302049 -1.489522 20 8 0 -3.884497 0.976089 -1.491615 21 6 0 -4.709078 -0.165149 -1.299599 22 1 0 -5.102218 -0.162151 -0.280416 23 1 0 -5.532892 -0.166342 -2.037181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381792 0.000000 3 C 2.401674 2.732696 0.000000 4 C 1.411553 2.401862 1.383096 0.000000 5 H 1.087016 2.144420 3.377071 2.166893 0.000000 6 H 2.167187 3.377345 2.145765 1.086869 2.489896 7 C 2.518007 1.514167 2.559562 2.922653 3.491545 8 H 3.386052 2.155189 3.324553 3.844652 4.287857 9 H 3.005530 2.128518 3.281301 3.500191 3.867988 10 C 2.922547 2.559557 1.514736 2.518764 4.009082 11 H 3.843317 3.323725 2.154868 3.386652 4.921270 12 H 3.501888 3.281962 2.129747 3.006517 4.544792 13 H 3.385182 3.814825 1.088969 2.134900 4.268145 14 H 2.134212 1.088865 3.814050 3.385197 2.457173 15 C 3.149742 3.012076 2.290254 2.820948 3.888806 16 H 3.973795 3.705061 2.515038 3.461655 4.827956 17 C 2.826780 2.304092 3.006768 3.151543 3.420831 18 H 3.460855 2.520786 3.695655 3.970590 4.073796 19 O 3.534500 3.844369 2.916035 3.044022 3.985694 20 O 3.044742 2.922461 3.836110 3.532033 3.195240 21 C 3.734118 3.961136 3.952190 3.731600 3.877927 22 H 3.871683 4.401046 4.394987 3.870154 3.747019 23 H 4.774892 4.830803 4.821385 4.772455 4.934801 6 7 8 9 10 6 H 0.000000 7 C 4.009004 0.000000 8 H 4.922714 1.098220 0.000000 9 H 4.542444 1.098835 1.746511 0.000000 10 C 3.492136 1.558089 2.204530 2.181903 0.000000 11 H 4.288721 2.203902 2.344115 2.898070 1.098351 12 H 3.868326 2.182793 2.898341 2.281959 1.098570 13 H 2.458262 3.541467 4.212254 4.223325 2.218489 14 H 4.268169 2.218812 2.503815 2.586946 3.541531 15 C 3.415167 3.202048 3.337980 4.279851 2.841785 16 H 4.073678 3.456662 3.441620 4.506065 2.780791 17 C 3.889763 2.849368 2.811988 3.898708 3.201799 18 H 4.824987 2.781409 2.346744 3.762413 3.450382 19 O 3.193692 4.369747 4.645415 5.397498 3.939893 20 O 3.983482 3.941034 4.026758 4.892100 4.365648 21 C 3.874567 4.832911 5.002998 5.841451 4.829542 22 H 3.745288 5.460176 5.779118 6.387449 5.458127 23 H 4.931524 5.585905 5.575855 6.635211 5.582133 11 12 13 14 15 11 H 0.000000 12 H 1.746580 0.000000 13 H 2.504643 2.584408 0.000000 14 H 4.210335 4.225485 4.890484 0.000000 15 C 2.802519 3.889319 2.693418 3.751083 0.000000 16 H 2.343291 3.758587 2.632029 4.487704 1.081820 17 C 3.332198 4.280414 3.746091 2.705772 1.383125 18 H 3.430444 4.500899 4.479640 2.638500 2.212169 19 O 4.023687 4.888923 3.056455 4.531305 1.394888 20 O 4.637386 5.394296 4.524471 3.062559 2.257562 21 C 4.996197 5.837354 4.324898 4.333819 2.229788 22 H 5.774458 6.385068 4.733127 4.738194 3.109432 23 H 5.568154 6.630339 5.101663 5.111288 2.794942 16 17 18 19 20 16 H 0.000000 17 C 2.211187 0.000000 18 H 2.690675 1.081527 0.000000 19 O 2.116004 2.256140 3.257117 0.000000 20 O 3.256400 1.392546 2.115659 2.278139 0.000000 21 C 3.131917 2.228258 3.134463 1.417019 1.420996 22 H 4.048741 3.107590 4.049115 2.059916 2.060446 23 H 3.460400 2.791978 3.463740 2.075032 2.078461 21 22 23 21 C 0.000000 22 H 1.092383 0.000000 23 H 1.105757 1.808790 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 -0.821733 -0.709895 1.461598 2 6 0 -1.110343 -1.367011 0.280814 3 6 0 -1.099640 1.365660 0.285639 4 6 0 -0.818237 0.701648 1.465832 5 1 0 -0.381156 -1.252376 2.294190 6 1 0 -0.375971 1.237503 2.301621 7 6 0 -2.083113 -0.774290 -0.716734 8 1 0 -1.880087 -1.166544 -1.722221 9 1 0 -3.090582 -1.132652 -0.463709 10 6 0 -2.077941 0.783787 -0.713749 11 1 0 -1.870382 1.177546 -1.717865 12 1 0 -3.082552 1.149292 -0.460730 13 1 0 -0.959164 2.444610 0.241080 14 1 0 -0.972176 -2.445842 0.229236 15 6 0 0.757931 0.694364 -0.873696 16 1 0 0.466212 1.351004 -1.682434 17 6 0 0.760231 -0.688741 -0.880970 18 1 0 0.460054 -1.339651 -1.690852 19 8 0 1.788603 1.136881 -0.044475 20 8 0 1.784222 -1.141239 -0.052797 21 6 0 2.606256 -0.002044 0.161034 22 1 0 2.976110 -0.008508 1.188880 23 1 0 3.446632 -0.000386 -0.557620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9632072 0.9998672 0.9271724 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 649.6816610709 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007777 0.000328 -0.001939 Ang= 0.92 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) = -500.490404897 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.000063507 -0.000483921 0.000632803 2 6 -0.000119787 0.000197803 -0.000537705 3 6 0.000003475 0.000016042 0.000121652 4 6 0.000125649 0.000247864 -0.000064341 5 1 0.000018866 -0.000022697 -0.000013158 6 1 -0.000032012 -0.000002002 0.000006522 7 6 0.000274610 -0.000182560 0.000004508 8 1 -0.000048846 -0.000072482 -0.000046733 9 1 -0.000017382 -0.000050960 -0.000004899 10 6 -0.000278640 0.000188481 -0.000260651 11 1 0.000033343 0.000044620 -0.000010538 12 1 0.000034823 0.000081222 0.000123515 13 1 -0.000018106 0.000004740 0.000001733 14 1 0.000077013 0.000038604 0.000025384 15 6 0.000691084 -0.001042903 -0.000214211 16 1 0.000074918 -0.000121820 0.000085048 17 6 0.002089353 0.001140287 -0.000221045 18 1 -0.000030818 0.000217863 0.000038540 19 8 -0.000865041 -0.001237538 -0.000832085 20 8 -0.002483286 -0.000177589 -0.000959561 21 6 -0.000140282 0.001138417 0.001790179 22 1 0.000117147 -0.000119878 0.000300134 23 1 0.000557426 0.000198406 0.000034909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483286 RMS 0.000588555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424396 RMS 0.000258525 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 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00072 0.00281 0.00332 0.00473 Eigenvalues --- 0.01345 0.01444 0.01499 0.01602 0.02304 Eigenvalues --- 0.02377 0.02528 0.02835 0.03215 0.03522 Eigenvalues --- 0.03616 0.04079 0.04362 0.04645 0.05185 Eigenvalues --- 0.05189 0.05473 0.07161 0.07200 0.07503 Eigenvalues --- 0.07533 0.07948 0.08524 0.09189 0.09410 Eigenvalues --- 0.09546 0.10137 0.10660 0.10959 0.11803 Eigenvalues --- 0.11867 0.12593 0.14563 0.18572 0.18963 Eigenvalues --- 0.22859 0.25498 0.25535 0.25891 0.28660 Eigenvalues --- 0.28748 0.29882 0.30410 0.31507 0.31874 Eigenvalues --- 0.31909 0.32756 0.33969 0.35265 0.35269 Eigenvalues --- 0.35972 0.36064 0.37137 0.38792 0.39069 Eigenvalues --- 0.41508 0.41544 0.43832 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 -0.56520 -0.55796 -0.17528 0.17396 0.15702 D76 R18 D29 D1 D35 1 -0.15464 0.12338 0.11890 -0.11678 -0.11334 RFO step: Lambda0=3.718882418D-06 Lambda=-4.36471681D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03237125 RMS(Int)= 0.00132607 Iteration 2 RMS(Cart)= 0.00158949 RMS(Int)= 0.00042223 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00042223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 0.00062 0.00000 0.00200 0.00195 2.61316 R2 2.66745 -0.00019 0.00000 -0.00011 -0.00022 2.66723 R3 2.05416 -0.00003 0.00000 0.00012 0.00012 2.05428 R4 2.86136 0.00016 0.00000 0.00083 0.00093 2.86229 R5 2.05766 0.00003 0.00000 0.00011 0.00011 2.05777 R6 4.35410 -0.00009 0.00000 -0.00361 -0.00366 4.35044 R7 2.61367 0.00002 0.00000 -0.00043 -0.00048 2.61319 R8 2.86244 0.00010 0.00000 -0.00021 -0.00011 2.86232 R9 2.05785 0.00000 0.00000 -0.00010 -0.00010 2.05775 R10 4.32795 -0.00008 0.00000 0.01735 0.01732 4.34527 R11 2.05388 0.00002 0.00000 0.00040 0.00040 2.05428 R12 2.07533 0.00002 0.00000 0.00023 0.00023 2.07557 R13 2.07650 -0.00003 0.00000 -0.00021 -0.00021 2.07629 R14 2.94436 -0.00013 0.00000 -0.00144 -0.00119 2.94317 R15 2.07558 -0.00001 0.00000 -0.00011 -0.00011 2.07547 R16 2.07600 0.00004 0.00000 0.00031 0.00031 2.07630 R17 2.04434 0.00003 0.00000 -0.00077 -0.00077 2.04358 R18 2.61373 0.00116 0.00000 0.00060 0.00053 2.61426 R19 2.63596 0.00097 0.00000 -0.00387 -0.00381 2.63214 R20 2.04379 0.00009 0.00000 -0.00027 -0.00027 2.04352 R21 2.63153 0.00142 0.00000 0.00046 0.00045 2.63198 R22 2.67778 0.00102 0.00000 0.00678 0.00674 2.68452 R23 2.68529 -0.00045 0.00000 -0.00079 -0.00088 2.68441 R24 2.06431 0.00024 0.00000 0.00235 0.00235 2.06665 R25 2.08958 -0.00044 0.00000 -0.00242 -0.00242 2.08716 A1 2.06989 -0.00003 0.00000 -0.00086 -0.00080 2.06909 A2 2.09653 0.00003 0.00000 0.00002 -0.00001 2.09652 A3 2.08950 0.00001 0.00000 0.00077 0.00072 2.09022 A4 2.10715 -0.00012 0.00000 -0.00066 -0.00069 2.10645 A5 2.07733 0.00002 0.00000 -0.00030 -0.00039 2.07694 A6 1.69241 0.00013 0.00000 0.00501 0.00509 1.69751 A7 2.02434 0.00008 0.00000 -0.00082 -0.00069 2.02365 A8 1.64501 -0.00007 0.00000 -0.00165 -0.00179 1.64322 A9 1.73631 -0.00002 0.00000 0.00085 0.00088 1.73720 A10 2.10594 -0.00007 0.00000 -0.00054 -0.00058 2.10536 A11 2.07641 -0.00001 0.00000 0.00068 0.00060 2.07701 A12 1.69734 0.00019 0.00000 0.00150 0.00159 1.69893 A13 2.02297 0.00007 0.00000 0.00079 0.00091 2.02389 A14 1.64813 -0.00012 0.00000 -0.00275 -0.00288 1.64525 A15 1.73663 -0.00007 0.00000 -0.00110 -0.00107 1.73556 A16 2.06806 0.00011 0.00000 0.00068 0.00075 2.06881 A17 2.09017 -0.00005 0.00000 0.00010 0.00006 2.09023 A18 2.09702 -0.00005 0.00000 -0.00019 -0.00022 2.09680 A19 1.92261 0.00003 0.00000 0.00000 0.00001 1.92262 A20 1.88563 0.00003 0.00000 0.00060 0.00061 1.88624 A21 1.96931 -0.00002 0.00000 -0.00005 -0.00009 1.96923 A22 1.83779 0.00002 0.00000 0.00046 0.00045 1.83824 A23 1.93725 0.00000 0.00000 -0.00060 -0.00057 1.93668 A24 1.90575 -0.00005 0.00000 -0.00034 -0.00035 1.90541 A25 1.96877 0.00015 0.00000 0.00059 0.00055 1.96932 A26 1.92134 0.00001 0.00000 0.00163 0.00164 1.92298 A27 1.88689 -0.00007 0.00000 -0.00120 -0.00119 1.88570 A28 1.93625 -0.00003 0.00000 0.00017 0.00020 1.93645 A29 1.90722 -0.00013 0.00000 -0.00176 -0.00177 1.90545 A30 1.83806 0.00006 0.00000 0.00047 0.00047 1.83853 A31 1.55260 0.00000 0.00000 -0.00522 -0.00528 1.54732 A32 1.87247 -0.00011 0.00000 -0.00358 -0.00357 1.86890 A33 1.77766 0.00022 0.00000 0.00574 0.00629 1.78394 A34 2.21866 0.00003 0.00000 0.00163 0.00178 2.22044 A35 2.03879 0.00001 0.00000 -0.00681 -0.00643 2.03236 A36 1.89561 -0.00008 0.00000 0.00681 0.00608 1.90169 A37 1.86541 -0.00008 0.00000 0.00251 0.00256 1.86797 A38 1.54588 -0.00001 0.00000 0.00008 0.00003 1.54591 A39 1.77364 0.00047 0.00000 0.01173 0.01214 1.78578 A40 2.22095 0.00015 0.00000 -0.00026 -0.00014 2.22081 A41 1.89973 -0.00036 0.00000 0.00265 0.00185 1.90158 A42 2.04190 0.00006 0.00000 -0.00979 -0.00937 2.03253 A43 1.83132 0.00011 0.00000 0.01918 0.01638 1.84771 A44 1.82800 0.00048 0.00000 0.02269 0.01981 1.84781 A45 1.86369 0.00022 0.00000 0.01141 0.00907 1.87277 A46 1.91408 0.00011 0.00000 -0.00227 -0.00172 1.91236 A47 1.92099 -0.00029 0.00000 -0.00376 -0.00318 1.91781 A48 1.90997 0.00028 0.00000 0.00211 0.00265 1.91262 A49 1.92096 -0.00060 0.00000 -0.00412 -0.00350 1.91746 A50 1.93287 0.00028 0.00000 -0.00288 -0.00292 1.92995 D1 -0.57718 0.00001 0.00000 -0.00309 -0.00309 -0.58027 D2 2.98523 0.00004 0.00000 0.00188 0.00182 2.98705 D3 1.15386 -0.00002 0.00000 -0.00207 -0.00220 1.15165 D4 2.81379 0.00000 0.00000 -0.00284 -0.00280 2.81099 D5 0.09302 0.00003 0.00000 0.00213 0.00212 0.09513 D6 -1.73835 -0.00003 0.00000 -0.00183 -0.00191 -1.74026 D7 -0.00380 0.00000 0.00000 0.00452 0.00452 0.00072 D8 -2.89414 -0.00001 0.00000 0.00190 0.00194 -2.89220 D9 2.88944 0.00002 0.00000 0.00417 0.00412 2.89356 D10 -0.00090 0.00000 0.00000 0.00154 0.00154 0.00064 D11 2.72381 -0.00001 0.00000 -0.00209 -0.00209 2.72172 D12 -1.56050 0.00005 0.00000 -0.00121 -0.00122 -1.56171 D13 0.54809 -0.00001 0.00000 -0.00126 -0.00129 0.54680 D14 -0.82645 -0.00006 0.00000 -0.00679 -0.00680 -0.83325 D15 1.17243 0.00000 0.00000 -0.00592 -0.00592 1.16651 D16 -3.00217 -0.00006 0.00000 -0.00597 -0.00599 -3.00816 D17 0.96620 -0.00010 0.00000 -0.00684 -0.00686 0.95935 D18 2.96508 -0.00004 0.00000 -0.00597 -0.00598 2.95910 D19 -1.20952 -0.00010 0.00000 -0.00602 -0.00605 -1.21557 D20 -0.99785 0.00014 0.00000 -0.00066 -0.00055 -0.99840 D21 3.03915 0.00000 0.00000 -0.00094 -0.00095 3.03820 D22 0.99217 -0.00009 0.00000 0.00814 0.00768 0.99985 D23 1.12603 0.00002 0.00000 -0.00083 -0.00077 1.12526 D24 -1.12016 -0.00011 0.00000 -0.00111 -0.00117 -1.12133 D25 3.11605 -0.00021 0.00000 0.00798 0.00746 3.12351 D26 -3.11076 0.00009 0.00000 -0.00190 -0.00174 -3.11249 D27 0.92624 -0.00005 0.00000 -0.00218 -0.00214 0.92410 D28 -1.12074 -0.00014 0.00000 0.00691 0.00648 -1.11425 D29 0.58336 -0.00005 0.00000 -0.00163 -0.00163 0.58173 D30 -2.81050 -0.00003 0.00000 0.00105 0.00101 -2.80950 D31 -2.98865 -0.00005 0.00000 0.00101 0.00105 -2.98759 D32 -0.09933 -0.00003 0.00000 0.00368 0.00369 -0.09564 D33 -1.15418 -0.00001 0.00000 0.00082 0.00093 -1.15324 D34 1.73515 0.00001 0.00000 0.00349 0.00357 1.73872 D35 -0.55147 0.00004 0.00000 -0.00282 -0.00280 -0.55427 D36 -2.72451 -0.00004 0.00000 -0.00472 -0.00471 -2.72922 D37 1.55946 -0.00008 0.00000 -0.00548 -0.00548 1.55398 D38 3.00800 0.00006 0.00000 -0.00537 -0.00534 3.00266 D39 0.83497 -0.00002 0.00000 -0.00726 -0.00726 0.82771 D40 -1.16425 -0.00007 0.00000 -0.00802 -0.00802 -1.17227 D41 1.21364 0.00018 0.00000 -0.00286 -0.00282 1.21082 D42 -0.95940 0.00010 0.00000 -0.00476 -0.00474 -0.96413 D43 -2.95861 0.00006 0.00000 -0.00552 -0.00550 -2.96411 D44 -3.03745 -0.00002 0.00000 -0.00408 -0.00403 -3.04148 D45 0.99792 -0.00003 0.00000 -0.00301 -0.00314 0.99478 D46 -0.99183 0.00001 0.00000 -0.01174 -0.01130 -1.00313 D47 1.12166 0.00004 0.00000 -0.00323 -0.00313 1.11853 D48 -1.12615 0.00003 0.00000 -0.00216 -0.00224 -1.12839 D49 -3.11591 0.00007 0.00000 -0.01089 -0.01040 -3.12631 D50 -0.92409 0.00000 0.00000 -0.00323 -0.00323 -0.92733 D51 3.11128 0.00000 0.00000 -0.00216 -0.00234 3.10894 D52 1.12152 0.00004 0.00000 -0.01090 -0.01050 1.11102 D53 0.00104 -0.00005 0.00000 0.00380 0.00380 0.00484 D54 2.16589 0.00005 0.00000 0.00652 0.00653 2.17241 D55 -2.09827 0.00003 0.00000 0.00615 0.00616 -2.09211 D56 -2.16666 -0.00007 0.00000 0.00430 0.00429 -2.16237 D57 -0.00181 0.00003 0.00000 0.00701 0.00702 0.00520 D58 2.01722 0.00001 0.00000 0.00665 0.00665 2.02387 D59 2.09812 -0.00006 0.00000 0.00429 0.00427 2.10239 D60 -2.02022 0.00004 0.00000 0.00700 0.00700 -2.01322 D61 -0.00120 0.00002 0.00000 0.00664 0.00664 0.00544 D62 -0.00002 0.00000 0.00000 0.00218 0.00218 0.00216 D63 1.77014 -0.00001 0.00000 0.00427 0.00431 1.77444 D64 -1.90291 -0.00034 0.00000 -0.01358 -0.01378 -1.91669 D65 -1.78403 0.00009 0.00000 0.01141 0.01141 -1.77262 D66 -0.01387 0.00007 0.00000 0.01351 0.01354 -0.00033 D67 2.59626 -0.00025 0.00000 -0.00434 -0.00454 2.59172 D68 1.90894 0.00017 0.00000 0.01014 0.01044 1.91938 D69 -2.60409 0.00015 0.00000 0.01223 0.01257 -2.59152 D70 0.00604 -0.00017 0.00000 -0.00562 -0.00551 0.00053 D71 2.22743 -0.00047 0.00000 -0.06908 -0.06938 2.15805 D72 -2.39962 -0.00035 0.00000 -0.07379 -0.07380 -2.47342 D73 0.25490 -0.00041 0.00000 -0.07022 -0.07056 0.18435 D74 -2.22777 0.00051 0.00000 0.06867 0.06909 -2.15868 D75 -0.26345 0.00050 0.00000 0.07778 0.07825 -0.18520 D76 2.40833 0.00027 0.00000 0.06480 0.06508 2.47341 D77 -0.41761 0.00063 0.00000 0.12029 0.12024 -0.29737 D78 -2.48545 0.00011 0.00000 0.11248 0.11281 -2.37264 D79 1.66713 -0.00012 0.00000 0.12000 0.11961 1.78675 D80 0.42071 -0.00070 0.00000 -0.12298 -0.12300 0.29771 D81 2.49124 -0.00029 0.00000 -0.11807 -0.11842 2.37282 D82 -1.66404 -0.00014 0.00000 -0.12292 -0.12259 -1.78663 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.211437 0.001800 NO RMS Displacement 0.032255 0.001200 NO Predicted change in Energy=-2.424755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332415 0.544425 0.076049 2 6 0 -1.008460 1.205006 -1.094800 3 6 0 -1.011371 -1.527884 -1.095080 4 6 0 -1.334380 -0.867009 0.075884 5 1 0 -1.798877 1.084580 0.896042 6 1 0 -1.802866 -1.406064 0.895446 7 6 0 -0.001840 0.616363 -2.061447 8 1 0 -0.175034 1.007502 -3.073064 9 1 0 0.995817 0.978302 -1.777055 10 6 0 -0.000851 -0.941093 -2.058809 11 1 0 -0.168290 -1.335617 -3.070026 12 1 0 0.995688 -1.300841 -1.767772 13 1 0 -1.149850 -2.606662 -1.147951 14 1 0 -1.144563 2.284124 -1.147122 15 6 0 -2.832972 -0.853066 -2.325408 16 1 0 -2.504661 -1.506227 -3.122308 17 6 0 -2.834201 0.530340 -2.324192 18 1 0 -2.506889 1.185785 -3.119584 19 8 0 -3.897023 -1.307222 -1.549764 20 8 0 -3.898617 0.981067 -1.547200 21 6 0 -4.695052 -0.163899 -1.277672 22 1 0 -4.990330 -0.165437 -0.224664 23 1 0 -5.585838 -0.163554 -1.930638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382824 0.000000 3 C 2.401890 2.732891 0.000000 4 C 1.411435 2.402076 1.382841 0.000000 5 H 1.087080 2.145395 3.377825 2.167282 0.000000 6 H 2.167289 3.377847 2.145577 1.087079 2.490647 7 C 2.518828 1.514658 2.559456 2.923053 3.492179 8 H 3.386870 2.155721 3.322659 3.843664 4.289128 9 H 3.007143 2.129317 3.282508 3.502624 3.868729 10 C 2.921891 2.559361 1.514677 2.518075 4.008416 11 H 3.845457 3.325984 2.155960 3.387642 4.924010 12 H 3.496390 3.278531 2.128932 3.002748 4.538252 13 H 3.385388 3.814659 1.088914 2.134998 4.269005 14 H 2.134945 1.088925 3.814689 3.385471 2.457958 15 C 3.157792 3.013121 2.299417 2.830579 3.898918 16 H 3.976031 3.701377 2.517943 3.465053 4.832965 17 C 2.831381 2.302153 3.011596 3.156329 3.427679 18 H 3.464507 2.519010 3.701242 3.974891 4.078821 19 O 3.556554 3.855136 2.929576 3.066538 4.013090 20 O 3.067734 2.933909 3.851680 3.553181 3.223206 21 C 3.693456 3.936789 3.932340 3.690609 3.830348 22 H 3.738272 4.300063 4.294881 3.734770 3.606091 23 H 4.756011 4.850152 4.846164 4.753512 4.887641 6 7 8 9 10 6 H 0.000000 7 C 4.009629 0.000000 8 H 4.921810 1.098342 0.000000 9 H 4.545337 1.098726 1.746822 0.000000 10 C 3.491572 1.557459 2.203651 2.181011 0.000000 11 H 4.289729 2.203444 2.343131 2.895020 1.098292 12 H 3.864674 2.181050 2.898762 2.279162 1.098732 13 H 2.458319 3.541227 4.209335 4.225118 2.219004 14 H 4.268833 2.218836 2.505794 2.585192 3.541367 15 C 3.426489 3.200657 3.329465 4.279512 2.846003 16 H 4.079816 3.448902 3.427596 4.498437 2.778393 17 C 3.896073 2.845822 2.803509 3.894749 3.203657 18 H 4.830507 2.778339 2.339123 3.756911 3.453850 19 O 3.220918 4.374294 4.640214 5.405105 3.946306 20 O 4.007130 3.947446 4.024181 4.899829 4.375960 21 C 3.824939 4.821758 5.002617 5.825804 4.821797 22 H 3.599129 5.373083 5.716314 6.289039 5.372210 23 H 4.882772 5.639718 5.652726 6.681737 5.640308 11 12 13 14 15 11 H 0.000000 12 H 1.746975 0.000000 13 H 2.504674 2.587022 0.000000 14 H 4.213455 4.221120 4.890789 0.000000 15 C 2.808531 3.894882 2.700815 3.752471 0.000000 16 H 2.343175 3.758909 2.635253 4.485308 1.081415 17 C 3.338435 4.281458 3.749848 2.704834 1.383407 18 H 3.439327 4.503193 4.484590 2.636833 2.212229 19 O 4.026842 4.897570 3.065445 4.542677 1.392870 20 O 4.647727 5.404626 4.537280 3.072919 2.259480 21 C 5.007697 5.823861 4.307246 4.314607 2.245004 22 H 5.719920 6.285121 4.643417 4.652010 3.088714 23 H 5.658778 6.681051 5.124389 5.131272 2.865230 16 17 18 19 20 16 H 0.000000 17 C 2.212056 0.000000 18 H 2.692014 1.081383 0.000000 19 O 2.109780 2.259638 3.257590 0.000000 20 O 3.257408 1.392786 2.109789 2.288290 0.000000 21 C 3.162647 2.244981 3.162648 1.420588 1.420528 22 H 4.046309 3.088854 4.046461 2.062737 2.062865 23 H 3.566021 2.864940 3.565703 2.074883 2.074584 21 22 23 21 C 0.000000 22 H 1.093627 0.000000 23 H 1.104475 1.806926 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 -0.813755 -0.707824 1.465839 2 6 0 -1.104795 -1.366768 0.285461 3 6 0 -1.100109 1.366117 0.288620 4 6 0 -0.810873 0.703607 1.467463 5 1 0 -0.371090 -1.249288 2.298069 6 1 0 -0.365475 1.241351 2.300645 7 6 0 -2.083209 -0.776271 -0.708626 8 1 0 -1.881642 -1.166304 -1.715403 9 1 0 -3.088765 -1.137873 -0.453092 10 6 0 -2.083264 0.781182 -0.704104 11 1 0 -1.886954 1.176814 -1.709680 12 1 0 -3.087425 1.141256 -0.441010 13 1 0 -0.959488 2.444864 0.241024 14 1 0 -0.967960 -2.445915 0.235695 15 6 0 0.755222 0.691546 -0.890371 16 1 0 0.450070 1.345894 -1.695460 17 6 0 0.755521 -0.691861 -0.890819 18 1 0 0.450478 -1.346120 -1.695980 19 8 0 1.797136 1.144039 -0.084299 20 8 0 1.797176 -1.144252 -0.084502 21 6 0 2.586386 -0.000156 0.208914 22 1 0 2.851677 -0.000093 1.269876 23 1 0 3.495336 -0.000318 -0.418522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534165 0.9992963 0.9276281 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 649.1700832484 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000917 -0.000414 -0.000497 Ang= 0.13 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) = -500.490586038 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 0.000010650 -0.000024367 -0.000019772 2 6 -0.000033238 -0.000066934 -0.000003808 3 6 -0.000015096 0.000049077 -0.000033616 4 6 0.000008034 0.000029611 0.000034773 5 1 0.000007714 0.000002302 0.000005872 6 1 0.000009967 -0.000000056 0.000003334 7 6 -0.000006255 0.000085000 0.000022338 8 1 0.000006065 0.000016431 0.000005749 9 1 -0.000009362 0.000027074 -0.000006989 10 6 0.000001002 -0.000086359 -0.000000695 11 1 -0.000004739 -0.000022689 0.000003614 12 1 -0.000007843 -0.000022322 -0.000019987 13 1 0.000012077 -0.000003344 0.000004041 14 1 -0.000013283 -0.000000935 -0.000011021 15 6 0.000043939 -0.000035157 0.000041993 16 1 0.000000588 -0.000004759 -0.000003574 17 6 -0.000059735 0.000027545 0.000001062 18 1 0.000005817 0.000016000 0.000005376 19 8 -0.000036915 0.000016910 0.000037484 20 8 0.000100489 0.000044071 0.000066981 21 6 -0.000011050 -0.000043837 -0.000144709 22 1 0.000032867 0.000017978 -0.000010622 23 1 -0.000041694 -0.000021240 0.000022176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144709 RMS 0.000035634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089262 RMS 0.000017983 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 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03847 0.00118 0.00326 0.00336 0.00494 Eigenvalues --- 0.01345 0.01447 0.01499 0.01602 0.02311 Eigenvalues --- 0.02383 0.02530 0.02791 0.03210 0.03531 Eigenvalues --- 0.03619 0.04079 0.04362 0.04647 0.05148 Eigenvalues --- 0.05189 0.05472 0.06755 0.07201 0.07474 Eigenvalues --- 0.07504 0.07956 0.08525 0.09128 0.09459 Eigenvalues --- 0.09559 0.10244 0.10661 0.10964 0.11805 Eigenvalues --- 0.11868 0.12641 0.14567 0.18599 0.18947 Eigenvalues --- 0.23104 0.25514 0.25812 0.25892 0.28658 Eigenvalues --- 0.29205 0.29886 0.30412 0.31508 0.31910 Eigenvalues --- 0.31927 0.32770 0.33980 0.35268 0.35270 Eigenvalues --- 0.35973 0.36065 0.37419 0.38793 0.39113 Eigenvalues --- 0.41544 0.41595 0.43831 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56406 0.56294 0.17423 -0.17265 -0.15550 D76 R18 D29 D1 D65 1 0.15363 -0.12279 -0.11682 0.11582 0.11376 RFO step: Lambda0=2.523078259D-08 Lambda=-7.30950733D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127340 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 -0.00001 0.00000 -0.00010 -0.00010 2.61306 R2 2.66723 -0.00003 0.00000 -0.00005 -0.00005 2.66718 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86229 -0.00003 0.00000 -0.00006 -0.00006 2.86223 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 4.35044 -0.00004 0.00000 -0.00120 -0.00120 4.34924 R7 2.61319 0.00002 0.00000 -0.00008 -0.00008 2.61311 R8 2.86232 -0.00002 0.00000 -0.00007 -0.00007 2.86226 R9 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R10 4.34527 0.00000 0.00000 0.00158 0.00158 4.34685 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07557 0.00000 0.00000 -0.00002 -0.00002 2.07555 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94317 0.00009 0.00000 0.00036 0.00036 2.94354 R15 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 R16 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R17 2.04358 0.00001 0.00000 -0.00001 -0.00001 2.04357 R18 2.61426 0.00004 0.00000 0.00002 0.00002 2.61428 R19 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R20 2.04352 0.00001 0.00000 0.00003 0.00003 2.04355 R21 2.63198 -0.00005 0.00000 -0.00003 -0.00003 2.63196 R22 2.68452 -0.00004 0.00000 -0.00016 -0.00016 2.68436 R23 2.68441 0.00002 0.00000 0.00012 0.00012 2.68453 R24 2.06665 -0.00002 0.00000 -0.00008 -0.00008 2.06658 R25 2.08716 0.00002 0.00000 0.00008 0.00008 2.08723 A1 2.06909 0.00001 0.00000 -0.00010 -0.00010 2.06899 A2 2.09652 0.00000 0.00000 0.00009 0.00009 2.09661 A3 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A4 2.10645 0.00001 0.00000 -0.00013 -0.00013 2.10633 A5 2.07694 0.00000 0.00000 -0.00005 -0.00005 2.07689 A6 1.69751 0.00003 0.00000 0.00063 0.00063 1.69814 A7 2.02365 -0.00001 0.00000 -0.00002 -0.00002 2.02363 A8 1.64322 -0.00001 0.00000 0.00035 0.00035 1.64357 A9 1.73720 -0.00002 0.00000 -0.00055 -0.00055 1.73665 A10 2.10536 0.00001 0.00000 0.00049 0.00049 2.10585 A11 2.07701 0.00000 0.00000 -0.00008 -0.00008 2.07693 A12 1.69893 0.00002 0.00000 -0.00016 -0.00016 1.69877 A13 2.02389 -0.00001 0.00000 -0.00017 -0.00017 2.02372 A14 1.64525 -0.00001 0.00000 -0.00081 -0.00081 1.64444 A15 1.73556 0.00000 0.00000 0.00040 0.00040 1.73596 A16 2.06881 0.00000 0.00000 0.00003 0.00003 2.06884 A17 2.09023 0.00000 0.00000 0.00005 0.00005 2.09028 A18 2.09680 0.00000 0.00000 -0.00005 -0.00005 2.09674 A19 1.92262 -0.00001 0.00000 0.00003 0.00003 1.92265 A20 1.88624 -0.00001 0.00000 -0.00013 -0.00013 1.88611 A21 1.96923 -0.00001 0.00000 -0.00009 -0.00009 1.96914 A22 1.83824 -0.00001 0.00000 -0.00006 -0.00006 1.83818 A23 1.93668 0.00001 0.00000 0.00001 0.00001 1.93669 A24 1.90541 0.00002 0.00000 0.00024 0.00024 1.90565 A25 1.96932 -0.00003 0.00000 -0.00014 -0.00014 1.96918 A26 1.92298 0.00000 0.00000 -0.00017 -0.00017 1.92280 A27 1.88570 0.00000 0.00000 0.00017 0.00017 1.88587 A28 1.93645 0.00003 0.00000 0.00019 0.00019 1.93663 A29 1.90545 0.00002 0.00000 0.00018 0.00018 1.90563 A30 1.83853 -0.00001 0.00000 -0.00022 -0.00022 1.83830 A31 1.54732 -0.00001 0.00000 -0.00080 -0.00080 1.54653 A32 1.86890 -0.00001 0.00000 -0.00024 -0.00024 1.86865 A33 1.78394 0.00002 0.00000 0.00055 0.00055 1.78450 A34 2.22044 0.00001 0.00000 0.00028 0.00028 2.22072 A35 2.03236 0.00000 0.00000 0.00017 0.00017 2.03253 A36 1.90169 -0.00001 0.00000 -0.00012 -0.00012 1.90157 A37 1.86797 -0.00001 0.00000 0.00014 0.00014 1.86811 A38 1.54591 -0.00001 0.00000 0.00001 0.00001 1.54592 A39 1.78578 -0.00001 0.00000 -0.00066 -0.00066 1.78512 A40 2.22081 0.00002 0.00000 0.00008 0.00008 2.22090 A41 1.90158 0.00001 0.00000 0.00007 0.00007 1.90165 A42 2.03253 -0.00002 0.00000 0.00009 0.00009 2.03262 A43 1.84771 -0.00001 0.00000 -0.00028 -0.00028 1.84742 A44 1.84781 -0.00002 0.00000 -0.00045 -0.00045 1.84736 A45 1.87277 0.00002 0.00000 -0.00005 -0.00005 1.87272 A46 1.91236 -0.00003 0.00000 -0.00014 -0.00014 1.91222 A47 1.91781 0.00002 0.00000 0.00016 0.00016 1.91797 A48 1.91262 -0.00005 0.00000 -0.00049 -0.00049 1.91213 A49 1.91746 0.00005 0.00000 0.00048 0.00048 1.91794 A50 1.92995 -0.00001 0.00000 0.00003 0.00003 1.92998 D1 -0.58027 -0.00001 0.00000 -0.00041 -0.00041 -0.58069 D2 2.98705 0.00000 0.00000 0.00010 0.00010 2.98715 D3 1.15165 0.00000 0.00000 0.00037 0.00037 1.15203 D4 2.81099 -0.00001 0.00000 -0.00054 -0.00054 2.81046 D5 0.09513 0.00000 0.00000 -0.00003 -0.00003 0.09511 D6 -1.74026 0.00000 0.00000 0.00025 0.00025 -1.74002 D7 0.00072 0.00000 0.00000 -0.00038 -0.00038 0.00034 D8 -2.89220 0.00000 0.00000 -0.00047 -0.00047 -2.89267 D9 2.89356 0.00000 0.00000 -0.00025 -0.00025 2.89331 D10 0.00064 0.00000 0.00000 -0.00034 -0.00034 0.00030 D11 2.72172 0.00002 0.00000 0.00204 0.00204 2.72375 D12 -1.56171 0.00000 0.00000 0.00191 0.00191 -1.55981 D13 0.54680 0.00001 0.00000 0.00206 0.00206 0.54886 D14 -0.83325 0.00001 0.00000 0.00153 0.00153 -0.83172 D15 1.16651 -0.00001 0.00000 0.00140 0.00140 1.16791 D16 -3.00816 0.00001 0.00000 0.00156 0.00156 -3.00660 D17 0.95935 -0.00001 0.00000 0.00109 0.00109 0.96044 D18 2.95910 -0.00003 0.00000 0.00096 0.00096 2.96007 D19 -1.21557 -0.00002 0.00000 0.00112 0.00112 -1.21445 D20 -0.99840 0.00001 0.00000 0.00102 0.00102 -0.99738 D21 3.03820 0.00000 0.00000 0.00090 0.00090 3.03909 D22 0.99985 0.00002 0.00000 0.00086 0.00086 1.00070 D23 1.12526 0.00002 0.00000 0.00106 0.00106 1.12632 D24 -1.12133 0.00001 0.00000 0.00094 0.00094 -1.12039 D25 3.12351 0.00003 0.00000 0.00090 0.00090 3.12441 D26 -3.11249 0.00001 0.00000 0.00103 0.00103 -3.11146 D27 0.92410 -0.00001 0.00000 0.00091 0.00091 0.92501 D28 -1.11425 0.00001 0.00000 0.00087 0.00087 -1.11338 D29 0.58173 0.00001 0.00000 -0.00043 -0.00043 0.58131 D30 -2.80950 0.00001 0.00000 -0.00033 -0.00033 -2.80982 D31 -2.98759 0.00000 0.00000 0.00017 0.00017 -2.98742 D32 -0.09564 0.00000 0.00000 0.00028 0.00028 -0.09536 D33 -1.15324 0.00001 0.00000 0.00052 0.00052 -1.15272 D34 1.73872 0.00001 0.00000 0.00062 0.00062 1.73934 D35 -0.55427 0.00000 0.00000 0.00211 0.00211 -0.55216 D36 -2.72922 -0.00001 0.00000 0.00211 0.00211 -2.72712 D37 1.55398 0.00000 0.00000 0.00237 0.00237 1.55635 D38 3.00266 0.00001 0.00000 0.00151 0.00151 3.00417 D39 0.82771 0.00000 0.00000 0.00151 0.00151 0.82922 D40 -1.17227 0.00001 0.00000 0.00177 0.00177 -1.17050 D41 1.21082 0.00001 0.00000 0.00151 0.00151 1.21233 D42 -0.96413 0.00000 0.00000 0.00151 0.00151 -0.96262 D43 -2.96411 0.00002 0.00000 0.00177 0.00177 -2.96234 D44 -3.04148 0.00000 0.00000 0.00087 0.00087 -3.04061 D45 0.99478 -0.00001 0.00000 0.00093 0.00093 0.99571 D46 -1.00313 0.00000 0.00000 0.00091 0.00091 -1.00222 D47 1.11853 -0.00001 0.00000 0.00056 0.00056 1.11909 D48 -1.12839 -0.00002 0.00000 0.00061 0.00061 -1.12778 D49 -3.12631 -0.00002 0.00000 0.00059 0.00059 -3.12571 D50 -0.92733 0.00000 0.00000 0.00085 0.00085 -0.92648 D51 3.10894 -0.00001 0.00000 0.00090 0.00090 3.10984 D52 1.11102 0.00000 0.00000 0.00088 0.00088 1.11190 D53 0.00484 -0.00001 0.00000 -0.00270 -0.00270 0.00214 D54 2.17241 -0.00001 0.00000 -0.00290 -0.00290 2.16952 D55 -2.09211 0.00000 0.00000 -0.00295 -0.00295 -2.09506 D56 -2.16237 0.00000 0.00000 -0.00269 -0.00269 -2.16505 D57 0.00520 0.00000 0.00000 -0.00288 -0.00288 0.00233 D58 2.02387 0.00000 0.00000 -0.00294 -0.00294 2.02093 D59 2.10239 -0.00001 0.00000 -0.00276 -0.00276 2.09963 D60 -2.01322 -0.00001 0.00000 -0.00295 -0.00295 -2.01618 D61 0.00544 0.00000 0.00000 -0.00301 -0.00301 0.00243 D62 0.00216 -0.00001 0.00000 -0.00116 -0.00116 0.00099 D63 1.77444 -0.00002 0.00000 -0.00099 -0.00099 1.77345 D64 -1.91669 0.00000 0.00000 -0.00050 -0.00050 -1.91719 D65 -1.77262 0.00000 0.00000 -0.00002 -0.00002 -1.77264 D66 -0.00033 -0.00001 0.00000 0.00015 0.00015 -0.00019 D67 2.59172 0.00001 0.00000 0.00064 0.00064 2.59236 D68 1.91938 0.00001 0.00000 -0.00070 -0.00069 1.91869 D69 -2.59152 0.00000 0.00000 -0.00053 -0.00053 -2.59204 D70 0.00053 0.00002 0.00000 -0.00003 -0.00003 0.00050 D71 2.15805 0.00001 0.00000 0.00139 0.00139 2.15943 D72 -2.47342 0.00001 0.00000 0.00080 0.00080 -2.47262 D73 0.18435 0.00001 0.00000 0.00145 0.00145 0.18579 D74 -2.15868 -0.00003 0.00000 -0.00124 -0.00124 -2.15993 D75 -0.18520 -0.00004 0.00000 -0.00137 -0.00137 -0.18657 D76 2.47341 -0.00001 0.00000 -0.00093 -0.00093 2.47248 D77 -0.29737 -0.00004 0.00000 -0.00232 -0.00232 -0.29969 D78 -2.37264 0.00003 0.00000 -0.00163 -0.00163 -2.37428 D79 1.78675 0.00004 0.00000 -0.00169 -0.00169 1.78506 D80 0.29771 0.00005 0.00000 0.00228 0.00228 0.29999 D81 2.37282 0.00000 0.00000 0.00182 0.00181 2.37463 D82 -1.78663 -0.00001 0.00000 0.00185 0.00185 -1.78479 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006203 0.001800 NO RMS Displacement 0.001274 0.001200 NO Predicted change in Energy=-3.528754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332350 0.544173 0.076321 2 6 0 -1.009164 1.204673 -1.094727 3 6 0 -1.010259 -1.528056 -1.094576 4 6 0 -1.333136 -0.867235 0.076405 5 1 0 -1.798993 1.084114 0.896353 6 1 0 -1.800618 -1.406583 0.896344 7 6 0 -0.001851 0.616702 -2.061010 8 1 0 -0.174069 1.008752 -3.072430 9 1 0 0.995556 0.978370 -1.775409 10 6 0 -0.001301 -0.940949 -2.059693 11 1 0 -0.170890 -1.334766 -3.070848 12 1 0 0.995670 -1.301412 -1.771055 13 1 0 -1.148059 -2.606949 -1.147127 14 1 0 -1.146082 2.283684 -1.147239 15 6 0 -2.833303 -0.853599 -2.324527 16 1 0 -2.504966 -1.507587 -3.120732 17 6 0 -2.834029 0.529820 -2.324132 18 1 0 -2.506278 1.184755 -3.119785 19 8 0 -3.897366 -1.306753 -1.548311 20 8 0 -3.898073 0.981479 -1.547197 21 6 0 -4.695548 -0.163069 -1.278641 22 1 0 -4.992404 -0.163626 -0.226118 23 1 0 -5.585361 -0.163019 -1.933003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401849 2.732730 0.000000 4 C 1.411409 2.401939 1.382798 0.000000 5 H 1.087080 2.145405 3.377770 2.167280 0.000000 6 H 2.167294 3.377784 2.145504 1.087077 2.490697 7 C 2.518665 1.514626 2.559467 2.922829 3.492018 8 H 3.387046 2.155708 3.323630 3.844207 4.289207 9 H 3.006090 2.129188 3.281615 3.501182 3.867686 10 C 2.922300 2.559422 1.514642 2.518359 4.008838 11 H 3.845007 3.325133 2.155819 3.387418 4.923453 12 H 3.498380 3.279823 2.129024 3.004156 4.540478 13 H 3.385315 3.814512 1.088926 2.134921 4.268896 14 H 2.134875 1.088930 3.814523 3.385348 2.457952 15 C 3.157642 3.012703 2.300253 2.831107 3.898538 16 H 3.975663 3.701145 2.517911 3.464812 4.832420 17 C 2.831504 2.301520 3.012109 3.157059 3.427836 18 H 3.464613 2.518454 3.701202 3.975243 4.079184 19 O 3.555933 3.854181 2.930911 3.067271 4.011956 20 O 3.067569 2.932634 3.852545 3.554255 3.222981 21 C 3.694213 3.936239 3.934263 3.692941 3.830939 22 H 3.740113 4.300340 4.298066 3.738560 3.607585 23 H 4.756638 4.849213 4.847458 4.755529 4.888474 6 7 8 9 10 6 H 0.000000 7 C 4.009388 0.000000 8 H 4.922466 1.098331 0.000000 9 H 4.543660 1.098723 1.746771 0.000000 10 C 3.491777 1.557652 2.203820 2.181359 0.000000 11 H 4.289497 2.203764 2.343521 2.896439 1.098312 12 H 3.865916 2.181349 2.898055 2.279786 1.098725 13 H 2.458147 3.541314 4.210552 4.224256 2.218871 14 H 4.268808 2.218799 2.505318 2.585547 3.541377 15 C 3.427280 3.201304 3.331552 4.279930 2.845699 16 H 4.079609 3.449811 3.430361 4.499281 2.777629 17 C 3.897315 2.845700 2.804410 3.894613 3.202723 18 H 4.831386 2.777740 2.339320 3.756698 3.452148 19 O 3.222213 4.374651 4.641922 5.405001 3.946472 20 O 4.009121 3.946848 4.024337 4.898948 4.375296 21 C 3.828513 4.821922 5.003461 5.825661 4.821939 22 H 3.604492 5.374138 5.717719 6.289683 5.373764 23 H 4.886301 5.639143 5.652736 6.681023 5.639410 11 12 13 14 15 11 H 0.000000 12 H 1.746837 0.000000 13 H 2.504798 2.586366 0.000000 14 H 4.212416 4.222458 4.890633 0.000000 15 C 2.806592 3.894599 2.701954 3.751702 0.000000 16 H 2.340997 3.757471 2.635320 4.484972 1.081410 17 C 3.335652 4.280876 3.750621 2.703753 1.383419 18 H 3.435756 4.501526 4.484770 2.636041 2.212300 19 O 4.025609 4.898106 3.067596 4.541108 1.392871 20 O 4.645255 5.404667 4.538661 3.070694 2.259533 21 C 5.005738 5.824797 4.309817 4.313071 2.244697 22 H 5.719358 6.287958 4.647265 4.651019 3.088867 23 H 5.655456 6.680729 5.126406 5.129423 2.864265 16 17 18 19 20 16 H 0.000000 17 C 2.212212 0.000000 18 H 2.692343 1.081400 0.000000 19 O 2.109886 2.259554 3.257648 0.000000 20 O 3.257639 1.392772 2.109846 2.288233 0.000000 21 C 3.162227 2.244638 3.162175 1.420503 1.420591 22 H 4.046278 3.088869 4.046265 2.062533 2.062540 23 H 3.564744 2.864060 3.564506 2.074956 2.075009 21 22 23 21 C 0.000000 22 H 1.093585 0.000000 23 H 1.104516 1.806946 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 -0.813737 -0.706741 1.466335 2 6 0 -1.103677 -1.366519 0.286212 3 6 0 -1.101601 1.366209 0.287824 4 6 0 -0.812445 0.704667 1.467180 5 1 0 -0.370834 -1.247278 2.299043 6 1 0 -0.368312 1.243418 2.300384 7 6 0 -2.082846 -0.777674 -0.708062 8 1 0 -1.882033 -1.169271 -1.714371 9 1 0 -3.088113 -1.139114 -0.451174 10 6 0 -2.082872 0.779976 -0.705946 11 1 0 -1.884410 1.174248 -1.711654 12 1 0 -3.087530 1.140665 -0.445632 13 1 0 -0.961970 2.445077 0.239784 14 1 0 -0.965707 -2.445554 0.237056 15 6 0 0.755493 0.691699 -0.890058 16 1 0 0.450202 1.346218 -1.694948 17 6 0 0.755708 -0.691721 -0.890365 18 1 0 0.450515 -1.346125 -1.695373 19 8 0 1.797178 1.144055 -0.083612 20 8 0 1.797028 -1.144177 -0.083676 21 6 0 2.586944 -0.000067 0.208084 22 1 0 2.853701 -0.000161 1.268634 23 1 0 3.495033 -0.000115 -0.420669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533642 0.9992027 0.9275636 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 649.1615212276 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000313 0.000092 -0.000125 Ang= 0.04 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) = -500.490586473 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 0.000002856 -0.000003146 0.000005541 2 6 -0.000009294 0.000002112 -0.000011897 3 6 -0.000009793 -0.000004904 -0.000019117 4 6 0.000008760 0.000004098 0.000012178 5 1 0.000002340 0.000000719 0.000000415 6 1 0.000003919 -0.000000394 0.000001115 7 6 -0.000003148 0.000001927 -0.000000060 8 1 0.000002051 0.000001235 -0.000000379 9 1 0.000000474 -0.000002009 0.000002008 10 6 0.000003909 -0.000003179 0.000001078 11 1 -0.000003506 0.000000337 -0.000000743 12 1 0.000000537 0.000000361 -0.000003379 13 1 0.000004725 -0.000000498 0.000001043 14 1 -0.000005142 -0.000000654 -0.000006542 15 6 0.000012481 0.000000161 0.000013652 16 1 -0.000008342 0.000001610 -0.000003871 17 6 0.000021885 0.000009662 -0.000007258 18 1 0.000002059 0.000001464 0.000003113 19 8 -0.000004120 0.000000242 0.000004256 20 8 -0.000011017 -0.000027497 0.000007306 21 6 -0.000010037 0.000016306 0.000001726 22 1 -0.000003973 -0.000000375 -0.000000063 23 1 0.000002377 0.000002421 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027497 RMS 0.000007260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014624 RMS 0.000003931 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03832 0.00078 0.00297 0.00330 0.00521 Eigenvalues --- 0.01345 0.01447 0.01498 0.01603 0.02311 Eigenvalues --- 0.02392 0.02530 0.02777 0.03207 0.03523 Eigenvalues --- 0.03620 0.04079 0.04361 0.04641 0.05132 Eigenvalues --- 0.05189 0.05471 0.06628 0.07201 0.07468 Eigenvalues --- 0.07504 0.07959 0.08524 0.09114 0.09467 Eigenvalues --- 0.09555 0.10296 0.10663 0.10967 0.11806 Eigenvalues --- 0.11868 0.12644 0.14568 0.18599 0.18940 Eigenvalues --- 0.23095 0.25502 0.25812 0.25892 0.28654 Eigenvalues --- 0.29201 0.29886 0.30411 0.31508 0.31904 Eigenvalues --- 0.31911 0.32776 0.33988 0.35268 0.35270 Eigenvalues --- 0.35973 0.36065 0.37491 0.38793 0.39129 Eigenvalues --- 0.41547 0.41591 0.43831 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 0.56897 0.55923 0.17262 -0.17225 -0.15579 D76 R18 D1 D29 D65 1 0.15579 -0.12250 0.11716 -0.11483 0.11343 RFO step: Lambda0=5.202628908D-09 Lambda=-1.58703919D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116347 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00001 0.00000 -0.00001 -0.00001 2.61305 R2 2.66718 0.00000 0.00000 0.00007 0.00007 2.66724 R3 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 4.34924 -0.00001 0.00000 -0.00091 -0.00091 4.34833 R7 2.61311 0.00001 0.00000 -0.00005 -0.00005 2.61305 R8 2.86226 0.00000 0.00000 -0.00004 -0.00004 2.86222 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34685 0.00000 0.00000 0.00154 0.00154 4.34839 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94354 0.00000 0.00000 0.00005 0.00005 2.94358 R15 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R18 2.61428 0.00000 0.00000 -0.00007 -0.00007 2.61422 R19 2.63214 0.00001 0.00000 -0.00002 -0.00002 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R21 2.63196 0.00001 0.00000 0.00021 0.00021 2.63217 R22 2.68436 0.00001 0.00000 0.00012 0.00012 2.68448 R23 2.68453 -0.00001 0.00000 -0.00027 -0.00027 2.68426 R24 2.06658 0.00000 0.00000 -0.00003 -0.00003 2.06655 R25 2.08723 0.00000 0.00000 0.00003 0.00003 2.08726 A1 2.06899 0.00000 0.00000 -0.00006 -0.00006 2.06893 A2 2.09661 0.00000 0.00000 0.00008 0.00008 2.09669 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 2.10633 0.00000 0.00000 -0.00028 -0.00028 2.10605 A5 2.07689 0.00000 0.00000 0.00008 0.00008 2.07697 A6 1.69814 0.00001 0.00000 0.00039 0.00039 1.69853 A7 2.02363 0.00000 0.00000 0.00006 0.00006 2.02369 A8 1.64357 0.00000 0.00000 0.00036 0.00036 1.64393 A9 1.73665 0.00000 0.00000 -0.00045 -0.00045 1.73620 A10 2.10585 0.00000 0.00000 0.00024 0.00024 2.10609 A11 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 A12 1.69877 0.00000 0.00000 -0.00030 -0.00030 1.69847 A13 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A14 1.64444 0.00000 0.00000 -0.00053 -0.00053 1.64391 A15 1.73596 0.00000 0.00000 0.00035 0.00035 1.73631 A16 2.06884 0.00000 0.00000 0.00011 0.00011 2.06894 A17 2.09028 0.00000 0.00000 -0.00005 -0.00005 2.09023 A18 2.09674 0.00000 0.00000 -0.00007 -0.00007 2.09667 A19 1.92265 0.00000 0.00000 0.00009 0.00009 1.92274 A20 1.88611 0.00000 0.00000 -0.00015 -0.00015 1.88596 A21 1.96914 0.00000 0.00000 0.00005 0.00005 1.96918 A22 1.83818 0.00000 0.00000 0.00006 0.00006 1.83825 A23 1.93669 0.00000 0.00000 -0.00003 -0.00003 1.93667 A24 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.92280 0.00000 0.00000 -0.00007 -0.00007 1.92274 A27 1.88587 0.00000 0.00000 0.00011 0.00011 1.88598 A28 1.93663 0.00000 0.00000 0.00004 0.00004 1.93667 A29 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90563 A30 1.83830 0.00000 0.00000 -0.00006 -0.00006 1.83824 A31 1.54653 0.00000 0.00000 -0.00051 -0.00051 1.54602 A32 1.86865 0.00000 0.00000 -0.00027 -0.00027 1.86839 A33 1.78450 0.00001 0.00000 0.00031 0.00031 1.78481 A34 2.22072 0.00000 0.00000 0.00015 0.00015 2.22087 A35 2.03253 0.00000 0.00000 0.00015 0.00015 2.03268 A36 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90157 A37 1.86811 0.00000 0.00000 0.00027 0.00027 1.86839 A38 1.54592 -0.00001 0.00000 0.00011 0.00011 1.54603 A39 1.78512 0.00001 0.00000 -0.00035 -0.00035 1.78477 A40 2.22090 0.00000 0.00000 0.00006 0.00006 2.22096 A41 1.90165 -0.00001 0.00000 -0.00014 -0.00014 1.90150 A42 2.03262 0.00000 0.00000 0.00005 0.00005 2.03266 A43 1.84742 0.00000 0.00000 -0.00029 -0.00029 1.84713 A44 1.84736 0.00001 0.00000 -0.00014 -0.00014 1.84722 A45 1.87272 -0.00001 0.00000 -0.00016 -0.00016 1.87255 A46 1.91222 0.00000 0.00000 -0.00008 -0.00008 1.91215 A47 1.91797 0.00000 0.00000 0.00001 0.00001 1.91798 A48 1.91213 0.00000 0.00000 0.00016 0.00016 1.91229 A49 1.91794 0.00000 0.00000 0.00000 0.00000 1.91793 A50 1.92998 0.00000 0.00000 0.00006 0.00006 1.93005 D1 -0.58069 0.00000 0.00000 -0.00026 -0.00026 -0.58094 D2 2.98715 0.00000 0.00000 0.00007 0.00007 2.98722 D3 1.15203 0.00000 0.00000 0.00034 0.00034 1.15237 D4 2.81046 0.00000 0.00000 -0.00029 -0.00029 2.81017 D5 0.09511 0.00000 0.00000 0.00004 0.00004 0.09515 D6 -1.74002 0.00000 0.00000 0.00031 0.00031 -1.73970 D7 0.00034 0.00000 0.00000 -0.00042 -0.00042 -0.00009 D8 -2.89267 0.00000 0.00000 -0.00036 -0.00036 -2.89303 D9 2.89331 0.00000 0.00000 -0.00038 -0.00038 2.89293 D10 0.00030 0.00000 0.00000 -0.00031 -0.00031 -0.00001 D11 2.72375 0.00000 0.00000 0.00183 0.00183 2.72558 D12 -1.55981 0.00000 0.00000 0.00187 0.00187 -1.55794 D13 0.54886 0.00000 0.00000 0.00176 0.00176 0.55062 D14 -0.83172 0.00000 0.00000 0.00151 0.00151 -0.83020 D15 1.16791 0.00000 0.00000 0.00155 0.00155 1.16947 D16 -3.00660 0.00000 0.00000 0.00144 0.00144 -3.00516 D17 0.96044 0.00000 0.00000 0.00120 0.00120 0.96164 D18 2.96007 0.00000 0.00000 0.00124 0.00124 2.96131 D19 -1.21445 0.00000 0.00000 0.00113 0.00113 -1.21331 D20 -0.99738 0.00000 0.00000 0.00106 0.00106 -0.99632 D21 3.03909 0.00000 0.00000 0.00090 0.00090 3.03999 D22 1.00070 0.00000 0.00000 0.00085 0.00085 1.00156 D23 1.12632 0.00000 0.00000 0.00091 0.00091 1.12723 D24 -1.12039 0.00000 0.00000 0.00074 0.00074 -1.11965 D25 3.12441 0.00000 0.00000 0.00070 0.00070 3.12511 D26 -3.11146 0.00000 0.00000 0.00098 0.00098 -3.11049 D27 0.92501 0.00000 0.00000 0.00081 0.00081 0.92582 D28 -1.11338 0.00000 0.00000 0.00077 0.00077 -1.11261 D29 0.58131 0.00000 0.00000 -0.00034 -0.00034 0.58097 D30 -2.80982 0.00000 0.00000 -0.00040 -0.00040 -2.81022 D31 -2.98742 0.00000 0.00000 0.00019 0.00019 -2.98723 D32 -0.09536 0.00000 0.00000 0.00013 0.00013 -0.09523 D33 -1.15272 0.00001 0.00000 0.00043 0.00043 -1.15229 D34 1.73934 0.00000 0.00000 0.00036 0.00036 1.73970 D35 -0.55216 0.00000 0.00000 0.00184 0.00184 -0.55032 D36 -2.72712 0.00000 0.00000 0.00185 0.00185 -2.72527 D37 1.55635 0.00000 0.00000 0.00190 0.00190 1.55825 D38 3.00417 0.00000 0.00000 0.00131 0.00131 3.00549 D39 0.82922 0.00000 0.00000 0.00132 0.00132 0.83054 D40 -1.17050 0.00000 0.00000 0.00137 0.00137 -1.16913 D41 1.21233 0.00000 0.00000 0.00120 0.00120 1.21354 D42 -0.96262 0.00000 0.00000 0.00121 0.00121 -0.96141 D43 -2.96234 0.00000 0.00000 0.00126 0.00126 -2.96108 D44 -3.04061 0.00000 0.00000 0.00089 0.00089 -3.03972 D45 0.99571 0.00000 0.00000 0.00097 0.00097 0.99668 D46 -1.00222 0.00000 0.00000 0.00095 0.00095 -1.00128 D47 1.11909 0.00000 0.00000 0.00080 0.00080 1.11989 D48 -1.12778 0.00000 0.00000 0.00088 0.00088 -1.12690 D49 -3.12571 0.00000 0.00000 0.00086 0.00086 -3.12485 D50 -0.92648 0.00000 0.00000 0.00090 0.00090 -0.92558 D51 3.10984 0.00000 0.00000 0.00099 0.00099 3.11082 D52 1.11190 0.00000 0.00000 0.00096 0.00096 1.11287 D53 0.00214 0.00000 0.00000 -0.00235 -0.00235 -0.00021 D54 2.16952 0.00000 0.00000 -0.00242 -0.00242 2.16710 D55 -2.09506 0.00000 0.00000 -0.00248 -0.00248 -2.09753 D56 -2.16505 0.00000 0.00000 -0.00249 -0.00249 -2.16754 D57 0.00233 0.00000 0.00000 -0.00255 -0.00255 -0.00023 D58 2.02093 0.00000 0.00000 -0.00261 -0.00261 2.01832 D59 2.09963 0.00000 0.00000 -0.00253 -0.00253 2.09710 D60 -2.01618 0.00000 0.00000 -0.00260 -0.00260 -2.01878 D61 0.00243 0.00000 0.00000 -0.00266 -0.00266 -0.00023 D62 0.00099 0.00000 0.00000 -0.00120 -0.00120 -0.00021 D63 1.77345 -0.00001 0.00000 -0.00080 -0.00080 1.77265 D64 -1.91719 -0.00001 0.00000 -0.00087 -0.00087 -1.91806 D65 -1.77264 0.00000 0.00000 -0.00037 -0.00037 -1.77301 D66 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00015 D67 2.59236 -0.00001 0.00000 -0.00003 -0.00003 2.59233 D68 1.91869 0.00001 0.00000 -0.00098 -0.00098 1.91771 D69 -2.59204 0.00000 0.00000 -0.00058 -0.00058 -2.59262 D70 0.00050 0.00000 0.00000 -0.00065 -0.00065 -0.00014 D71 2.15943 0.00000 0.00000 0.00159 0.00158 2.16102 D72 -2.47262 0.00001 0.00000 0.00120 0.00120 -2.47142 D73 0.18579 0.00000 0.00000 0.00175 0.00175 0.18754 D74 -2.15993 -0.00001 0.00000 -0.00085 -0.00085 -2.16078 D75 -0.18657 0.00000 0.00000 -0.00076 -0.00076 -0.18733 D76 2.47248 -0.00001 0.00000 -0.00081 -0.00081 2.47167 D77 -0.29969 0.00000 0.00000 -0.00222 -0.00222 -0.30191 D78 -2.37428 0.00000 0.00000 -0.00228 -0.00228 -2.37655 D79 1.78506 -0.00001 0.00000 -0.00231 -0.00231 1.78275 D80 0.29999 0.00000 0.00000 0.00185 0.00185 0.30183 D81 2.37463 0.00000 0.00000 0.00175 0.00175 2.37639 D82 -1.78479 0.00000 0.00000 0.00193 0.00193 -1.78285 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005062 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-7.674083D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332268 0.543958 0.076457 2 6 0 -1.009693 1.204502 -1.094727 3 6 0 -1.009208 -1.528298 -1.094292 4 6 0 -1.331963 -0.867486 0.076693 5 1 0 -1.799215 1.083620 0.896495 6 1 0 -1.798671 -1.407063 0.896922 7 6 0 -0.001730 0.616957 -2.060593 8 1 0 -0.172859 1.009794 -3.071878 9 1 0 0.995483 0.978131 -1.773688 10 6 0 -0.001568 -0.940720 -2.060468 11 1 0 -0.172844 -1.333762 -3.071652 12 1 0 0.995785 -1.301642 -1.773733 13 1 0 -1.146401 -2.607281 -1.146616 14 1 0 -1.147333 2.283406 -1.147471 15 6 0 -2.833778 -0.854082 -2.323642 16 1 0 -2.505776 -1.508806 -3.119373 17 6 0 -2.833880 0.529302 -2.324046 18 1 0 -2.505878 1.183684 -3.120053 19 8 0 -3.897559 -1.306295 -1.546513 20 8 0 -3.897883 0.981737 -1.547303 21 6 0 -4.696096 -0.162227 -1.279200 22 1 0 -4.994840 -0.161979 -0.227227 23 1 0 -5.584700 -0.162531 -1.935227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.401930 2.732800 0.000000 4 C 1.411444 2.401919 1.382769 0.000000 5 H 1.087077 2.145442 3.377790 2.167305 0.000000 6 H 2.167297 3.377783 2.145433 1.087077 2.490683 7 C 2.518460 1.514627 2.559466 2.922512 3.491861 8 H 3.387218 2.155767 3.324491 3.844633 4.289344 9 H 3.004991 2.129076 3.280633 3.499603 3.866698 10 C 2.922582 2.559482 1.514623 2.518486 4.009130 11 H 3.844567 3.324355 2.155761 3.387189 4.922907 12 H 3.499896 3.280815 2.129087 3.005159 4.542205 13 H 3.385375 3.814586 1.088927 2.134902 4.268866 14 H 2.134919 1.088927 3.814577 3.385378 2.458096 15 C 3.157456 3.012521 2.301070 2.831472 3.897986 16 H 3.975462 3.701283 2.518144 3.464674 4.831884 17 C 2.831513 2.301039 3.012547 3.157580 3.427781 18 H 3.464721 2.518124 3.701159 3.975495 4.079466 19 O 3.555023 3.853308 2.931955 3.067513 4.010365 20 O 3.067675 2.931909 3.853561 3.555408 3.222877 21 C 3.694841 3.935930 3.936176 3.695027 3.831149 22 H 3.742326 4.301304 4.301615 3.742562 3.609194 23 H 4.757014 4.848289 4.848465 4.757158 4.888910 6 7 8 9 10 6 H 0.000000 7 C 4.009058 0.000000 8 H 4.922991 1.098319 0.000000 9 H 4.541873 1.098725 1.746804 0.000000 10 C 3.491878 1.557677 2.203814 2.181363 0.000000 11 H 4.289320 2.203821 2.343557 2.897335 1.098322 12 H 3.866846 2.181363 2.897179 2.279773 1.098724 13 H 2.458054 3.541374 4.211609 4.223277 2.218827 14 H 4.268881 2.218840 2.505001 2.586031 3.541374 15 C 3.427720 3.202131 3.333823 4.280502 2.845730 16 H 4.079335 3.451106 3.433381 4.500505 2.777600 17 C 3.898179 2.845727 2.805558 3.894659 3.201942 18 H 4.831997 2.777479 2.339986 3.756925 3.450708 19 O 3.222710 4.375004 4.643748 5.404820 3.946713 20 O 4.010896 3.946712 4.025036 4.898601 4.374980 21 C 3.831474 4.822320 5.004698 5.825720 4.822347 22 H 3.609631 5.375789 5.719842 6.290895 5.375870 23 H 4.889165 5.638516 5.652817 6.680271 5.638495 11 12 13 14 15 11 H 0.000000 12 H 1.746802 0.000000 13 H 2.505080 2.585910 0.000000 14 H 4.211414 4.223474 4.890687 0.000000 15 C 2.805384 3.894645 2.703023 3.751174 0.000000 16 H 2.339977 3.756940 2.635587 4.484935 1.081405 17 C 3.333322 4.280366 3.751276 2.702897 1.383384 18 H 3.432627 4.500118 4.484868 2.635548 2.212302 19 O 4.024961 4.898619 3.069422 4.539706 1.392859 20 O 4.643393 5.404912 4.540071 3.069158 2.259481 21 C 5.004517 5.825834 4.312331 4.311866 2.244494 22 H 5.719744 6.291113 4.651371 4.650813 3.089361 23 H 5.652560 6.680302 5.128080 5.127708 2.862985 16 17 18 19 20 16 H 0.000000 17 C 2.212257 0.000000 18 H 2.692490 1.081402 0.000000 19 O 2.109966 2.259510 3.257729 0.000000 20 O 3.257632 1.392885 2.109977 2.288032 0.000000 21 C 3.161805 2.244496 3.161846 1.420566 1.420450 22 H 4.046466 3.089379 4.046502 2.062523 2.062523 23 H 3.562924 2.863009 3.563040 2.075027 2.074894 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104531 1.806986 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 -0.813607 -0.705456 1.466873 2 6 0 -1.102734 -1.366370 0.287195 3 6 0 -1.102979 1.366430 0.286695 4 6 0 -0.813788 0.705988 1.466625 5 1 0 -0.370269 -1.244877 2.300068 6 1 0 -0.370595 1.245805 2.299639 7 6 0 -2.082707 -0.779070 -0.707203 8 1 0 -1.882863 -1.172265 -1.713068 9 1 0 -3.087725 -1.140064 -0.448713 10 6 0 -2.082730 0.778607 -0.707608 11 1 0 -1.882669 1.171292 -1.713632 12 1 0 -3.087816 1.139708 -0.449535 13 1 0 -0.964251 2.445383 0.237938 14 1 0 -0.963746 -2.445303 0.238758 15 6 0 0.755822 0.691646 -0.889931 16 1 0 0.450692 1.346127 -1.694907 17 6 0 0.755808 -0.691738 -0.889865 18 1 0 0.450565 -1.346363 -1.694676 19 8 0 1.797066 1.144035 -0.082954 20 8 0 1.797201 -1.143997 -0.082963 21 6 0 2.587555 -0.000008 0.207394 22 1 0 2.856197 0.000076 1.267454 23 1 0 3.494494 0.000000 -0.423042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534445 0.9990605 0.9274361 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 649.1476709506 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000382 0.000060 -0.000123 Ang= 0.05 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) = -500.490586530 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000001656 -0.000001033 -0.000002349 2 6 0.000001539 -0.000000986 0.000000714 3 6 0.000005256 0.000000040 0.000007301 4 6 -0.000002542 0.000001456 -0.000003055 5 1 0.000000679 -0.000000511 -0.000000267 6 1 0.000001129 -0.000000059 0.000000164 7 6 0.000002303 -0.000005031 -0.000002292 8 1 -0.000000835 -0.000000990 -0.000001700 9 1 -0.000000146 -0.000000984 -0.000001760 10 6 0.000000109 0.000007440 -0.000002654 11 1 -0.000000846 0.000000669 -0.000001281 12 1 0.000000123 0.000001091 -0.000001735 13 1 -0.000001171 0.000000125 -0.000001341 14 1 0.000001546 -0.000000068 0.000001642 15 6 0.000003359 -0.000012764 -0.000005873 16 1 0.000001880 -0.000002165 0.000003034 17 6 -0.000017606 0.000002391 0.000013729 18 1 -0.000004563 -0.000001592 -0.000001236 19 8 -0.000018938 0.000015108 -0.000004130 20 8 0.000020071 0.000038232 0.000000378 21 6 0.000003423 -0.000037876 0.000000807 22 1 0.000004457 0.000004718 0.000000547 23 1 -0.000000884 -0.000007213 0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038232 RMS 0.000008516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027495 RMS 0.000003722 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03815 0.00073 0.00301 0.00324 0.00545 Eigenvalues --- 0.01346 0.01448 0.01498 0.01603 0.02313 Eigenvalues --- 0.02394 0.02528 0.02768 0.03205 0.03507 Eigenvalues --- 0.03620 0.04078 0.04361 0.04634 0.05117 Eigenvalues --- 0.05189 0.05469 0.06517 0.07194 0.07465 Eigenvalues --- 0.07503 0.07963 0.08524 0.09106 0.09467 Eigenvalues --- 0.09551 0.10328 0.10664 0.10966 0.11806 Eigenvalues --- 0.11868 0.12643 0.14568 0.18598 0.18918 Eigenvalues --- 0.23086 0.25497 0.25814 0.25892 0.28652 Eigenvalues --- 0.29194 0.29886 0.30411 0.31508 0.31895 Eigenvalues --- 0.31911 0.32780 0.33989 0.35268 0.35270 Eigenvalues --- 0.35973 0.36064 0.37503 0.38793 0.39132 Eigenvalues --- 0.41547 0.41595 0.43828 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 0.56927 0.55867 0.17304 -0.17285 0.15570 D72 R18 D1 D29 D63 1 -0.15538 -0.12254 0.11701 -0.11458 -0.11401 RFO step: Lambda0=2.731767729D-10 Lambda=-2.05848250D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013677 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61307 R2 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34833 0.00000 0.00000 -0.00013 -0.00013 4.34821 R7 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R8 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34839 0.00000 0.00000 0.00005 0.00005 4.34845 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94358 -0.00001 0.00000 -0.00003 -0.00003 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R18 2.61422 0.00001 0.00000 0.00003 0.00003 2.61425 R19 2.63212 0.00000 0.00000 0.00000 0.00000 2.63213 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63217 -0.00001 0.00000 -0.00004 -0.00004 2.63213 R22 2.68448 -0.00002 0.00000 -0.00013 -0.00013 2.68435 R23 2.68426 0.00003 0.00000 0.00018 0.00018 2.68444 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06654 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10605 0.00000 0.00000 0.00001 0.00001 2.10605 A5 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07694 A6 1.69853 0.00000 0.00000 -0.00002 -0.00002 1.69851 A7 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A8 1.64393 0.00000 0.00000 0.00005 0.00005 1.64397 A9 1.73620 0.00000 0.00000 0.00006 0.00006 1.73626 A10 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07696 A12 1.69847 0.00000 0.00000 0.00000 0.00000 1.69847 A13 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A14 1.64391 0.00000 0.00000 -0.00002 -0.00002 1.64389 A15 1.73631 0.00000 0.00000 -0.00004 -0.00004 1.73627 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09667 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88596 0.00000 0.00000 0.00001 0.00001 1.88596 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83825 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A26 1.92274 0.00000 0.00000 0.00000 0.00000 1.92273 A27 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A31 1.54602 0.00000 0.00000 -0.00002 -0.00002 1.54600 A32 1.86839 0.00000 0.00000 -0.00003 -0.00003 1.86836 A33 1.78481 0.00000 0.00000 0.00004 0.00004 1.78485 A34 2.22087 0.00000 0.00000 0.00005 0.00005 2.22092 A35 2.03268 0.00000 0.00000 -0.00003 -0.00003 2.03265 A36 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A37 1.86839 0.00000 0.00000 0.00002 0.00002 1.86841 A38 1.54603 0.00000 0.00000 0.00007 0.00007 1.54610 A39 1.78477 0.00000 0.00000 0.00003 0.00003 1.78480 A40 2.22096 0.00000 0.00000 -0.00011 -0.00011 2.22085 A41 1.90150 0.00001 0.00000 0.00006 0.00006 1.90156 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03265 A43 1.84713 0.00000 0.00000 0.00008 0.00008 1.84722 A44 1.84722 -0.00002 0.00000 -0.00004 -0.00004 1.84718 A45 1.87255 0.00001 0.00000 0.00004 0.00004 1.87260 A46 1.91215 0.00000 0.00000 0.00008 0.00008 1.91223 A47 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91794 A48 1.91229 -0.00001 0.00000 -0.00012 -0.00012 1.91217 A49 1.91793 0.00000 0.00000 0.00003 0.00003 1.91796 A50 1.93005 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -0.58094 0.00000 0.00000 -0.00006 -0.00006 -0.58100 D2 2.98722 0.00000 0.00000 0.00004 0.00004 2.98726 D3 1.15237 0.00000 0.00000 -0.00001 -0.00001 1.15236 D4 2.81017 0.00000 0.00000 0.00000 0.00000 2.81017 D5 0.09515 0.00000 0.00000 0.00009 0.00009 0.09525 D6 -1.73970 0.00000 0.00000 0.00004 0.00004 -1.73966 D7 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D8 -2.89303 0.00000 0.00000 0.00005 0.00005 -2.89298 D9 2.89293 0.00000 0.00000 0.00005 0.00005 2.89298 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 2.72558 0.00000 0.00000 -0.00005 -0.00005 2.72552 D12 -1.55794 0.00000 0.00000 -0.00004 -0.00004 -1.55798 D13 0.55062 0.00000 0.00000 -0.00005 -0.00005 0.55057 D14 -0.83020 0.00000 0.00000 -0.00015 -0.00015 -0.83035 D15 1.16947 0.00000 0.00000 -0.00014 -0.00014 1.16932 D16 -3.00516 0.00000 0.00000 -0.00015 -0.00015 -3.00530 D17 0.96164 0.00000 0.00000 -0.00006 -0.00006 0.96158 D18 2.96131 0.00000 0.00000 -0.00005 -0.00005 2.96125 D19 -1.21331 0.00000 0.00000 -0.00006 -0.00006 -1.21337 D20 -0.99632 0.00000 0.00000 -0.00019 -0.00019 -0.99651 D21 3.03999 0.00000 0.00000 -0.00010 -0.00010 3.03988 D22 1.00156 0.00000 0.00000 -0.00011 -0.00011 1.00145 D23 1.12723 0.00000 0.00000 -0.00017 -0.00017 1.12706 D24 -1.11965 0.00000 0.00000 -0.00009 -0.00009 -1.11974 D25 3.12511 0.00000 0.00000 -0.00009 -0.00009 3.12502 D26 -3.11049 0.00000 0.00000 -0.00016 -0.00016 -3.11065 D27 0.92582 0.00000 0.00000 -0.00008 -0.00008 0.92574 D28 -1.11261 0.00000 0.00000 -0.00008 -0.00008 -1.11269 D29 0.58097 0.00000 0.00000 -0.00006 -0.00006 0.58091 D30 -2.81022 0.00000 0.00000 0.00000 0.00000 -2.81022 D31 -2.98723 0.00000 0.00000 0.00000 0.00000 -2.98722 D32 -0.09523 0.00000 0.00000 0.00007 0.00007 -0.09517 D33 -1.15229 0.00000 0.00000 -0.00004 -0.00004 -1.15233 D34 1.73970 0.00000 0.00000 0.00002 0.00002 1.73973 D35 -0.55032 0.00000 0.00000 -0.00005 -0.00005 -0.55037 D36 -2.72527 0.00000 0.00000 -0.00005 -0.00005 -2.72532 D37 1.55825 0.00000 0.00000 -0.00005 -0.00005 1.55820 D38 3.00549 0.00000 0.00000 -0.00011 -0.00011 3.00538 D39 0.83054 0.00000 0.00000 -0.00011 -0.00011 0.83043 D40 -1.16913 0.00000 0.00000 -0.00011 -0.00011 -1.16924 D41 1.21354 0.00000 0.00000 -0.00006 -0.00006 1.21347 D42 -0.96141 0.00000 0.00000 -0.00006 -0.00006 -0.96147 D43 -2.96108 0.00000 0.00000 -0.00006 -0.00006 -2.96114 D44 -3.03972 0.00000 0.00000 -0.00013 -0.00013 -3.03985 D45 0.99668 0.00000 0.00000 -0.00017 -0.00017 0.99651 D46 -1.00128 0.00000 0.00000 -0.00015 -0.00015 -1.00143 D47 1.11989 0.00000 0.00000 -0.00012 -0.00012 1.11976 D48 -1.12690 0.00000 0.00000 -0.00017 -0.00017 -1.12706 D49 -3.12485 0.00000 0.00000 -0.00015 -0.00015 -3.12501 D50 -0.92558 0.00000 0.00000 -0.00012 -0.00012 -0.92570 D51 3.11082 0.00000 0.00000 -0.00016 -0.00016 3.11066 D52 1.11287 0.00000 0.00000 -0.00015 -0.00015 1.11272 D53 -0.00021 0.00000 0.00000 0.00009 0.00009 -0.00012 D54 2.16710 0.00000 0.00000 0.00009 0.00009 2.16719 D55 -2.09753 0.00000 0.00000 0.00009 0.00009 -2.09745 D56 -2.16754 0.00000 0.00000 0.00010 0.00010 -2.16744 D57 -0.00023 0.00000 0.00000 0.00009 0.00009 -0.00013 D58 2.01832 0.00000 0.00000 0.00009 0.00009 2.01841 D59 2.09710 0.00000 0.00000 0.00009 0.00009 2.09719 D60 -2.01878 0.00000 0.00000 0.00009 0.00009 -2.01869 D61 -0.00023 0.00000 0.00000 0.00008 0.00008 -0.00014 D62 -0.00021 0.00000 0.00000 0.00020 0.00020 -0.00001 D63 1.77265 0.00000 0.00000 0.00027 0.00027 1.77291 D64 -1.91806 0.00000 0.00000 0.00014 0.00014 -1.91792 D65 -1.77301 0.00000 0.00000 0.00022 0.00022 -1.77278 D66 -0.00015 0.00000 0.00000 0.00029 0.00029 0.00014 D67 2.59233 0.00000 0.00000 0.00016 0.00016 2.59249 D68 1.91771 0.00000 0.00000 0.00023 0.00023 1.91793 D69 -2.59262 0.00000 0.00000 0.00029 0.00029 -2.59233 D70 -0.00014 0.00000 0.00000 0.00016 0.00016 0.00002 D71 2.16102 0.00000 0.00000 -0.00034 -0.00034 2.16068 D72 -2.47142 0.00000 0.00000 -0.00035 -0.00035 -2.47177 D73 0.18754 0.00000 0.00000 -0.00032 -0.00032 0.18721 D74 -2.16078 0.00000 0.00000 0.00004 0.00004 -2.16073 D75 -0.18733 0.00000 0.00000 0.00010 0.00010 -0.18724 D76 2.47167 0.00000 0.00000 -0.00005 -0.00005 2.47162 D77 -0.30191 0.00000 0.00000 0.00038 0.00038 -0.30153 D78 -2.37655 0.00000 0.00000 0.00045 0.00045 -2.37610 D79 1.78275 0.00001 0.00000 0.00041 0.00041 1.78316 D80 0.30183 0.00000 0.00000 -0.00030 -0.00030 0.30154 D81 2.37639 0.00000 0.00000 -0.00024 -0.00024 2.37614 D82 -1.78285 0.00000 0.00000 -0.00029 -0.00029 -1.78314 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.015564D-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) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4204 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1314 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6676 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0019 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3187 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9492 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.19 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4769 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6698 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0001 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3151 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9483 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.189 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.483 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5418 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7614 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1304 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.165 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0573 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8259 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3238 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9628 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1842 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.825 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1646 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0585 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9631 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1843 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3235 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5802 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0506 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2618 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2466 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4638 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9517 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0507 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5808 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.26 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2516 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9482 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.463 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.833 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8381 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2895 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.558 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.892 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5662 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8895 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2856 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1553 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0259 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0109 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4519 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6775 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7582 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7525 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1642 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2634 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5483 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.567 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 67.0054 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1829 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0981 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6705 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5178 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0849 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1785 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.385 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5857 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.151 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0555 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2177 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0456 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7478 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2871 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0138 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1555 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4564 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0216 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.6775 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5311 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1465 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.281 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.2018 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5864 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9861 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5305 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0849 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6574 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1633 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.1056 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.369 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1647 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5663 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0409 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0319 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2371 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7625 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0121 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.1658 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1799 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1908 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.013 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6414 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.1548 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6674 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.013 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0119 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5652 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8967 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5859 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0087 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5294 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.8766 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5463 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0082 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.8173 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6018 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7452 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8034 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7333 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.6163 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2981 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -136.1665 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 102.1438 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2938 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 136.1569 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -102.1498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332268 0.543958 0.076457 2 6 0 -1.009693 1.204502 -1.094727 3 6 0 -1.009208 -1.528298 -1.094292 4 6 0 -1.331963 -0.867486 0.076693 5 1 0 -1.799215 1.083620 0.896495 6 1 0 -1.798671 -1.407063 0.896922 7 6 0 -0.001730 0.616957 -2.060593 8 1 0 -0.172859 1.009794 -3.071878 9 1 0 0.995483 0.978131 -1.773688 10 6 0 -0.001568 -0.940720 -2.060468 11 1 0 -0.172844 -1.333762 -3.071652 12 1 0 0.995785 -1.301642 -1.773733 13 1 0 -1.146401 -2.607281 -1.146616 14 1 0 -1.147333 2.283406 -1.147471 15 6 0 -2.833778 -0.854082 -2.323642 16 1 0 -2.505776 -1.508806 -3.119373 17 6 0 -2.833880 0.529302 -2.324046 18 1 0 -2.505878 1.183684 -3.120053 19 8 0 -3.897559 -1.306295 -1.546513 20 8 0 -3.897883 0.981737 -1.547303 21 6 0 -4.696096 -0.162227 -1.279200 22 1 0 -4.994840 -0.161979 -0.227227 23 1 0 -5.584700 -0.162531 -1.935227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.401930 2.732800 0.000000 4 C 1.411444 2.401919 1.382769 0.000000 5 H 1.087077 2.145442 3.377790 2.167305 0.000000 6 H 2.167297 3.377783 2.145433 1.087077 2.490683 7 C 2.518460 1.514627 2.559466 2.922512 3.491861 8 H 3.387218 2.155767 3.324491 3.844633 4.289344 9 H 3.004991 2.129076 3.280633 3.499603 3.866698 10 C 2.922582 2.559482 1.514623 2.518486 4.009130 11 H 3.844567 3.324355 2.155761 3.387189 4.922907 12 H 3.499896 3.280815 2.129087 3.005159 4.542205 13 H 3.385375 3.814586 1.088927 2.134902 4.268866 14 H 2.134919 1.088927 3.814577 3.385378 2.458096 15 C 3.157456 3.012521 2.301070 2.831472 3.897986 16 H 3.975462 3.701283 2.518144 3.464674 4.831884 17 C 2.831513 2.301039 3.012547 3.157580 3.427781 18 H 3.464721 2.518124 3.701159 3.975495 4.079466 19 O 3.555023 3.853308 2.931955 3.067513 4.010365 20 O 3.067675 2.931909 3.853561 3.555408 3.222877 21 C 3.694841 3.935930 3.936176 3.695027 3.831149 22 H 3.742326 4.301304 4.301615 3.742562 3.609194 23 H 4.757014 4.848289 4.848465 4.757158 4.888910 6 7 8 9 10 6 H 0.000000 7 C 4.009058 0.000000 8 H 4.922991 1.098319 0.000000 9 H 4.541873 1.098725 1.746804 0.000000 10 C 3.491878 1.557677 2.203814 2.181363 0.000000 11 H 4.289320 2.203821 2.343557 2.897335 1.098322 12 H 3.866846 2.181363 2.897179 2.279773 1.098724 13 H 2.458054 3.541374 4.211609 4.223277 2.218827 14 H 4.268881 2.218840 2.505001 2.586031 3.541374 15 C 3.427720 3.202131 3.333823 4.280502 2.845730 16 H 4.079335 3.451106 3.433381 4.500505 2.777600 17 C 3.898179 2.845727 2.805558 3.894659 3.201942 18 H 4.831997 2.777479 2.339986 3.756925 3.450708 19 O 3.222710 4.375004 4.643748 5.404820 3.946713 20 O 4.010896 3.946712 4.025036 4.898601 4.374980 21 C 3.831474 4.822320 5.004698 5.825720 4.822347 22 H 3.609631 5.375789 5.719842 6.290895 5.375870 23 H 4.889165 5.638516 5.652817 6.680271 5.638495 11 12 13 14 15 11 H 0.000000 12 H 1.746802 0.000000 13 H 2.505080 2.585910 0.000000 14 H 4.211414 4.223474 4.890687 0.000000 15 C 2.805384 3.894645 2.703023 3.751174 0.000000 16 H 2.339977 3.756940 2.635587 4.484935 1.081405 17 C 3.333322 4.280366 3.751276 2.702897 1.383384 18 H 3.432627 4.500118 4.484868 2.635548 2.212302 19 O 4.024961 4.898619 3.069422 4.539706 1.392859 20 O 4.643393 5.404912 4.540071 3.069158 2.259481 21 C 5.004517 5.825834 4.312331 4.311866 2.244494 22 H 5.719744 6.291113 4.651371 4.650813 3.089361 23 H 5.652560 6.680302 5.128080 5.127708 2.862985 16 17 18 19 20 16 H 0.000000 17 C 2.212257 0.000000 18 H 2.692490 1.081402 0.000000 19 O 2.109966 2.259510 3.257729 0.000000 20 O 3.257632 1.392885 2.109977 2.288032 0.000000 21 C 3.161805 2.244496 3.161846 1.420566 1.420450 22 H 4.046466 3.089379 4.046502 2.062523 2.062523 23 H 3.562924 2.863009 3.563040 2.075027 2.074894 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104531 1.806986 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 -0.813607 -0.705456 1.466873 2 6 0 -1.102734 -1.366370 0.287195 3 6 0 -1.102979 1.366430 0.286695 4 6 0 -0.813788 0.705988 1.466625 5 1 0 -0.370269 -1.244877 2.300068 6 1 0 -0.370595 1.245805 2.299639 7 6 0 -2.082707 -0.779070 -0.707203 8 1 0 -1.882863 -1.172265 -1.713068 9 1 0 -3.087725 -1.140064 -0.448713 10 6 0 -2.082730 0.778607 -0.707608 11 1 0 -1.882669 1.171292 -1.713632 12 1 0 -3.087816 1.139708 -0.449535 13 1 0 -0.964251 2.445383 0.237938 14 1 0 -0.963746 -2.445303 0.238758 15 6 0 0.755822 0.691646 -0.889931 16 1 0 0.450692 1.346127 -1.694907 17 6 0 0.755808 -0.691738 -0.889865 18 1 0 0.450565 -1.346363 -1.694676 19 8 0 1.797066 1.144035 -0.082954 20 8 0 1.797201 -1.143997 -0.082963 21 6 0 2.587555 -0.000008 0.207394 22 1 0 2.856197 0.000076 1.267454 23 1 0 3.494494 0.000000 -0.423042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534445 0.9990605 0.9274361 ********************************************************************** 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 -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37586 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05344 1.07616 1.12041 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56393 1.58413 Alpha virt. eigenvalues -- 1.62899 1.64405 1.67979 1.73245 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85799 1.87087 1.89386 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96129 1.96313 1.98888 Alpha virt. eigenvalues -- 2.01318 2.01547 2.02323 2.05930 2.07783 Alpha virt. eigenvalues -- 2.09880 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27829 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80348 2.88872 2.89678 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01184 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 3 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 4 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00097 0.00002 0.00056 0.00021 -0.00042 7 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 8 3PY -0.00029 0.00000 -0.00012 0.00018 -0.00110 9 3PZ 0.00033 0.00005 -0.00013 -0.00010 -0.00054 10 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 12 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 18 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 21 3S 0.00093 0.00045 -0.00054 0.00145 -0.00417 22 3PX -0.00006 -0.00014 -0.00018 0.00078 -0.00116 23 3PY 0.00039 0.00016 -0.00038 0.00028 -0.00133 24 3PZ -0.00018 -0.00026 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ 0.00001 0.00000 -0.00002 -0.00009 0.00009 30 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 31 3 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 32 2S 0.00009 -0.00010 0.00008 -0.00039 -0.00093 33 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00081 0.00066 -0.00054 0.00141 0.00418 37 3PX 0.00002 -0.00014 -0.00018 0.00077 0.00117 38 3PY 0.00034 -0.00025 0.00038 -0.00027 -0.00134 39 3PZ 0.00011 -0.00030 -0.00029 -0.00005 0.00027 40 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00001 -0.00001 -0.00016 -0.00014 47 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00033 48 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 49 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 50 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 51 3S 0.00095 -0.00021 0.00056 0.00021 0.00042 52 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 53 3PY -0.00028 0.00006 0.00012 -0.00017 -0.00110 54 3PZ -0.00031 0.00013 -0.00013 -0.00011 0.00054 55 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 56 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 58 4XY -0.00002 -0.00001 0.00001 -0.00004 -0.00008 59 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00000 61 5 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 64 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 66 2S 0.00012 0.00006 -0.00005 -0.00009 0.00007 67 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 68 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 70 3S -0.00088 -0.00039 0.00003 0.00021 0.00052 71 3PX -0.00045 -0.00015 0.00022 0.00031 -0.00031 72 3PY -0.00015 0.00009 0.00017 -0.00004 0.00019 73 3PZ -0.00014 -0.00010 0.00006 -0.00029 0.00052 74 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00005 75 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 76 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 77 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 78 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 79 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00005 80 8 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 81 2S -0.00003 -0.00001 0.00007 -0.00037 0.00027 82 9 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 83 2S -0.00010 -0.00001 0.00011 0.00032 -0.00036 84 10 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 85 2S -0.00010 0.00008 -0.00005 -0.00009 -0.00007 86 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 87 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 88 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 89 3S 0.00077 -0.00058 0.00003 0.00021 -0.00052 90 3PX 0.00040 -0.00025 0.00022 0.00031 0.00031 91 3PY -0.00016 -0.00005 -0.00017 0.00004 0.00019 92 3PZ 0.00011 -0.00013 0.00006 -0.00028 -0.00052 93 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 94 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 95 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 96 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 97 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 H 1S -0.00006 0.00004 -0.00002 -0.00003 -0.00004 100 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 102 2S 0.00010 -0.00003 0.00011 0.00031 0.00036 103 13 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 104 2S -0.00005 0.00004 -0.00012 -0.00010 -0.00006 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 106 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 107 15 C 1S -0.00001 0.00000 -0.00012 0.69897 0.70542 108 2S -0.00013 0.00026 -0.00037 0.03444 0.03577 109 2PX -0.00020 0.00017 0.00006 0.00042 0.00033 110 2PY -0.00007 0.00013 0.00013 0.00028 -0.00006 111 2PZ -0.00016 0.00016 0.00003 0.00052 0.00061 112 3S 0.00147 -0.00149 0.00100 -0.00719 -0.01894 113 3PX 0.00102 -0.00049 0.00084 0.00005 0.00002 114 3PY 0.00041 -0.00054 -0.00051 -0.00057 0.00447 115 3PZ 0.00092 -0.00048 0.00071 -0.00059 -0.00249 116 4XX -0.00008 0.00006 0.00012 -0.00635 -0.00614 117 4YY -0.00014 0.00000 -0.00003 -0.00640 -0.00592 118 4ZZ -0.00006 0.00000 -0.00006 -0.00632 -0.00610 119 4XY -0.00003 0.00007 -0.00004 0.00009 -0.00004 120 4XZ -0.00005 0.00005 0.00017 0.00019 0.00020 121 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 122 16 H 1S 0.00000 0.00011 0.00006 -0.00027 -0.00008 123 2S 0.00007 0.00006 0.00031 0.00162 0.00089 124 17 C 1S 0.00001 0.00000 -0.00012 0.70508 -0.69931 125 2S 0.00018 0.00023 -0.00037 0.03475 -0.03547 126 2PX 0.00023 0.00012 0.00006 0.00042 -0.00032 127 2PY -0.00010 -0.00011 -0.00013 -0.00028 -0.00007 128 2PZ 0.00019 0.00012 0.00003 0.00052 -0.00061 129 3S -0.00177 -0.00112 0.00100 -0.00735 0.01888 130 3PX -0.00110 -0.00025 0.00084 0.00005 -0.00001 131 3PY 0.00052 0.00043 0.00051 0.00053 0.00447 132 3PZ -0.00101 -0.00025 0.00071 -0.00061 0.00249 133 4XX 0.00009 0.00004 0.00012 -0.00641 0.00608 134 4YY 0.00014 -0.00003 -0.00003 -0.00645 0.00587 135 4ZZ 0.00006 -0.00001 -0.00006 -0.00637 0.00604 136 4XY -0.00004 -0.00006 0.00004 -0.00009 -0.00004 137 4XZ 0.00006 0.00003 0.00017 0.00020 -0.00020 138 4YZ -0.00004 -0.00007 -0.00001 0.00008 -0.00001 139 18 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 140 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 141 19 O 1S -0.61681 0.77783 -0.00006 -0.00003 -0.00013 142 2S -0.01594 0.02022 0.00005 0.00011 -0.00031 143 2PX 0.00009 -0.00009 -0.00010 0.00010 0.00007 144 2PY 0.00056 -0.00067 0.00000 -0.00004 0.00003 145 2PZ 0.00020 -0.00024 -0.00005 0.00003 0.00003 146 3S -0.00838 0.01015 0.00094 -0.00010 0.00324 147 3PX 0.00024 -0.00020 0.00058 -0.00043 -0.00052 148 3PY 0.00017 -0.00036 0.00045 0.00072 -0.00023 149 3PZ 0.00019 -0.00010 0.00039 0.00015 -0.00001 150 4XX 0.00511 -0.00644 -0.00014 -0.00014 -0.00034 151 4YY 0.00512 -0.00651 -0.00049 -0.00001 -0.00036 152 4ZZ 0.00513 -0.00639 0.00005 -0.00005 -0.00033 153 4XY -0.00002 0.00002 0.00025 -0.00003 -0.00016 154 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 155 4YZ 0.00001 -0.00001 0.00004 -0.00014 -0.00014 156 20 O 1S 0.77781 0.61682 -0.00006 -0.00003 0.00013 157 2S 0.02013 0.01606 0.00005 0.00011 0.00031 158 2PX -0.00011 -0.00007 -0.00010 0.00010 -0.00007 159 2PY 0.00070 0.00053 0.00000 0.00004 0.00003 160 2PZ -0.00025 -0.00019 -0.00005 0.00003 -0.00003 161 3S 0.01047 0.00797 0.00094 -0.00007 -0.00324 162 3PX -0.00028 -0.00014 0.00058 -0.00043 0.00052 163 3PY 0.00025 0.00031 -0.00045 -0.00072 -0.00023 164 3PZ -0.00021 -0.00006 0.00039 0.00015 0.00001 165 4XX -0.00644 -0.00510 -0.00014 -0.00015 0.00034 166 4YY -0.00647 -0.00518 -0.00049 -0.00001 0.00036 167 4ZZ -0.00646 -0.00506 0.00005 -0.00005 0.00033 168 4XY -0.00003 -0.00001 -0.00025 0.00004 -0.00016 169 4XZ -0.00001 -0.00003 -0.00017 -0.00031 0.00037 170 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 171 21 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 172 2S 0.00004 0.00036 0.04865 -0.00053 0.00000 173 2PX -0.00003 -0.00027 -0.00093 -0.00014 0.00000 174 2PY -0.00043 0.00005 0.00000 0.00000 -0.00006 175 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 176 3S -0.00032 -0.00275 -0.01346 0.00269 0.00001 177 3PX 0.00009 0.00081 0.00021 -0.00125 -0.00001 178 3PY 0.00118 -0.00014 0.00000 0.00000 -0.00003 179 3PZ 0.00001 0.00011 0.00041 -0.00116 -0.00001 180 4XX 0.00002 0.00015 -0.00874 0.00018 0.00000 181 4YY 0.00004 0.00037 -0.00875 0.00004 0.00000 182 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 183 4XY 0.00019 -0.00002 0.00000 0.00000 -0.00004 184 4XZ 0.00001 0.00006 0.00006 0.00017 0.00000 185 4YZ 0.00006 -0.00001 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-0.025385 3 C 0.361728 0.000197 0.108667 -0.025386 -0.005095 0.001566 4 C -0.038390 0.007059 -0.014279 -0.000242 -0.027134 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008676 0.000178 -0.016333 -0.002064 8 H -0.000165 -0.001213 0.000463 -0.000510 -0.005288 0.007911 9 H -0.000109 -0.000541 0.000388 0.000014 0.002106 -0.000275 10 C -0.053193 0.005215 -0.016328 -0.002068 -0.008676 0.000177 11 H -0.001210 -0.000165 -0.005289 0.007914 0.000464 -0.000511 12 H -0.000543 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610156 -0.000003 -0.008923 0.000007 0.000944 -0.000045 14 H -0.000003 0.610150 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008923 0.000944 4.925845 0.363412 0.511386 -0.045549 16 H 0.000007 -0.000045 0.363412 0.566962 -0.045559 -0.000241 17 C 0.000944 -0.008926 0.511386 -0.045559 4.925854 0.363409 18 H -0.000045 0.000007 -0.045549 -0.000241 0.363409 0.566948 19 O 0.000694 -0.000014 0.232641 -0.034866 -0.040897 0.002095 20 O -0.000014 0.000695 -0.040904 0.002095 0.232648 -0.034865 21 C -0.000074 -0.000074 -0.062512 0.005511 -0.062518 0.005511 22 H 0.000003 0.000003 0.005088 -0.000316 0.005086 -0.000316 23 H 0.000000 0.000000 0.005052 0.000722 0.005054 0.000722 19 20 21 22 23 1 C 0.002497 0.001622 0.002094 -0.000026 0.000173 2 C -0.000064 -0.020444 0.001062 0.000223 -0.000104 3 C -0.020443 -0.000062 0.001062 0.000222 -0.000104 4 C 0.001625 0.002493 0.002093 -0.000027 0.000173 5 H -0.000013 0.000455 0.000109 0.000088 0.000002 6 H 0.000455 -0.000013 0.000109 0.000087 0.000002 7 C 0.000172 0.000367 0.000003 -0.000003 0.000003 8 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 -0.000003 0.000003 11 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 14 H -0.000014 0.000695 -0.000074 0.000003 0.000000 15 C 0.232641 -0.040904 -0.062512 0.005088 0.005052 16 H -0.034866 0.002095 0.005511 -0.000316 0.000722 17 C -0.040897 0.232648 -0.062518 0.005086 0.005054 18 H 0.002095 -0.034865 0.005511 -0.000316 0.000722 19 O 8.198902 -0.046031 0.265657 -0.034071 -0.050472 20 O -0.046031 8.198864 0.265697 -0.034072 -0.050492 21 C 0.265657 0.265697 4.653401 0.370050 0.344917 22 H -0.034071 -0.034072 0.370050 0.603039 -0.067639 23 H -0.050472 -0.050492 0.344917 -0.067639 0.685989 Mulliken charges: 1 1 C -0.101593 2 C -0.147907 3 C -0.147908 4 C -0.101578 5 H 0.123301 6 H 0.123303 7 C -0.278298 8 H 0.127346 9 H 0.149029 10 C -0.278294 11 H 0.127344 12 H 0.149026 13 H 0.124723 14 H 0.124729 15 C 0.078407 16 H 0.160064 17 C 0.078406 18 H 0.160071 19 O -0.478347 20 O -0.478323 21 C 0.207917 22 H 0.152583 23 H 0.125998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021709 2 C -0.023178 3 C -0.023185 4 C 0.021724 7 C -0.001922 10 C -0.001924 15 C 0.238471 17 C 0.238476 19 O -0.478347 20 O -0.478323 21 C 0.486498 Electronic spatial extent (au): = 1485.1586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0003 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5568 YY= -66.3026 ZZ= -62.1437 XY= 0.0001 XZ= 2.8234 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3016 ZZ= 1.8574 XY= 0.0001 XZ= 2.8234 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7725 YYY= -0.0007 ZZZ= -0.9011 XYY= -4.0791 XXY= 0.0003 XXZ= 0.4497 XZZ= 11.0202 YZZ= 0.0006 YYZ= -2.8066 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8944 YYYY= -453.5154 ZZZZ= -374.8156 XXXY= 0.0022 XXXZ= 18.8638 YYYX= -0.0030 YYYZ= 0.0017 ZZZX= 10.3963 ZZZY= 0.0018 XXYY= -281.2203 XXZZ= -255.2247 YYZZ= -134.4995 XXYZ= -0.0018 YYXZ= 1.1857 ZZXY= 0.0006 N-N= 6.491476709506D+02 E-N=-2.463403226863D+03 KE= 4.958693216182D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026204 2 O -19.168139 29.026415 3 O -10.286017 15.888299 4 O -10.237376 15.880865 5 O -10.236768 15.892190 6 O -10.185786 15.881677 7 O -10.185615 15.887773 8 O -10.184998 15.891296 9 O -10.184983 15.885115 10 O -10.169180 15.876564 11 O -10.168690 15.886139 12 O -1.102113 2.290451 13 O -1.006398 2.783789 14 O -0.830583 1.393776 15 O -0.761098 1.732938 16 O -0.735991 1.473509 17 O -0.729961 1.511910 18 O -0.641461 1.871414 19 O -0.607844 1.695482 20 O -0.606734 1.506387 21 O -0.585295 1.405897 22 O -0.528808 1.344220 23 O -0.500672 1.235719 24 O -0.494694 0.988499 25 O -0.470844 1.372468 26 O -0.453090 1.129705 27 O -0.451446 1.558083 28 O -0.439888 1.455733 29 O -0.408473 1.373771 30 O -0.397521 1.222885 31 O -0.388480 1.335040 32 O -0.379522 1.738368 33 O -0.362687 1.577663 34 O -0.351209 2.029606 35 O -0.345824 1.372066 36 O -0.328481 2.079946 37 O -0.322521 1.475272 38 O -0.317248 1.376121 39 O -0.274645 1.485747 40 O -0.196483 1.364444 41 O -0.190528 1.731213 42 V -0.004622 1.485904 43 V 0.015429 1.609477 44 V 0.081002 0.915255 45 V 0.109309 1.687669 46 V 0.112677 1.183819 47 V 0.119659 0.934099 48 V 0.130577 1.027795 49 V 0.133830 1.168475 50 V 0.145674 1.769658 51 V 0.154504 1.476377 52 V 0.169647 1.340636 53 V 0.171646 1.166259 54 V 0.175196 1.480380 55 V 0.180019 1.673608 56 V 0.197232 1.280051 57 V 0.202999 1.210232 58 V 0.212527 2.247562 59 V 0.242899 1.377403 60 V 0.243181 1.426373 61 V 0.247891 1.298387 62 V 0.305767 1.659871 63 V 0.317432 1.461575 64 V 0.328661 1.784579 65 V 0.375856 2.420412 66 V 0.435524 1.974881 67 V 0.470779 1.836105 68 V 0.482678 1.849456 69 V 0.487323 1.723613 70 V 0.505740 1.943824 71 V 0.530413 2.087918 72 V 0.534108 2.109836 73 V 0.546826 2.682771 74 V 0.570173 2.010549 75 V 0.573646 2.105197 76 V 0.582498 1.893081 77 V 0.582922 2.333036 78 V 0.605968 2.037520 79 V 0.626456 1.941519 80 V 0.646683 2.544745 81 V 0.651714 2.585689 82 V 0.680280 2.396430 83 V 0.691759 2.207347 84 V 0.725479 2.419989 85 V 0.738153 2.502939 86 V 0.747072 2.102178 87 V 0.763054 2.595500 88 V 0.804863 2.689996 89 V 0.813010 2.493224 90 V 0.824742 2.636391 91 V 0.835672 2.550286 92 V 0.847829 2.543998 93 V 0.849113 2.717494 94 V 0.859136 2.467450 95 V 0.866607 2.758954 96 V 0.882318 2.477224 97 V 0.888053 2.763378 98 V 0.891083 2.716575 99 V 0.897255 2.421000 100 V 0.904020 2.640314 101 V 0.919494 2.645948 102 V 0.950563 2.581715 103 V 0.962272 2.723165 104 V 0.973373 2.502482 105 V 0.985595 2.702185 106 V 1.011338 2.626667 107 V 1.053437 2.444060 108 V 1.076155 2.863340 109 V 1.120405 2.670429 110 V 1.129687 2.448584 111 V 1.140317 2.491322 112 V 1.148129 2.912291 113 V 1.199614 2.731554 114 V 1.202990 2.410005 115 V 1.251526 2.443007 116 V 1.289966 2.615406 117 V 1.314296 3.087682 118 V 1.329343 2.513795 119 V 1.399907 2.550930 120 V 1.415032 2.593769 121 V 1.441392 2.613889 122 V 1.462968 2.614734 123 V 1.486728 2.665778 124 V 1.533131 2.751258 125 V 1.563927 2.815446 126 V 1.584134 2.784688 127 V 1.628986 2.826417 128 V 1.644051 2.794714 129 V 1.679795 2.874976 130 V 1.732451 2.883987 131 V 1.746842 2.873346 132 V 1.759792 3.108715 133 V 1.792186 3.008115 134 V 1.857989 3.081129 135 V 1.870873 3.167666 136 V 1.893857 3.375145 137 V 1.898623 3.265935 138 V 1.944165 3.272802 139 V 1.961288 3.453982 140 V 1.963133 3.440141 141 V 1.988876 3.731063 142 V 2.013182 3.677431 143 V 2.015467 3.676712 144 V 2.023229 3.500481 145 V 2.059301 3.569091 146 V 2.077826 3.498426 147 V 2.098800 3.469681 148 V 2.113554 3.535517 149 V 2.181177 3.674539 150 V 2.183675 3.631453 151 V 2.237862 3.551336 152 V 2.261900 3.625801 153 V 2.278291 3.581131 154 V 2.279645 3.534002 155 V 2.316290 3.724534 156 V 2.318619 3.591506 157 V 2.372403 3.754119 158 V 2.414594 3.847206 159 V 2.448614 3.809461 160 V 2.459905 3.794888 161 V 2.464052 3.874345 162 V 2.482324 3.840140 163 V 2.510896 4.035248 164 V 2.550377 3.953483 165 V 2.590757 4.382746 166 V 2.633652 4.414838 167 V 2.648756 4.252932 168 V 2.674125 4.230524 169 V 2.691910 4.389543 170 V 2.701525 4.314770 171 V 2.754784 4.306962 172 V 2.767562 4.287505 173 V 2.803480 4.638624 174 V 2.888724 4.501903 175 V 2.896776 4.660147 176 V 2.943393 4.756893 177 V 3.132758 4.935353 178 V 3.137583 4.878517 179 V 4.011837 10.923787 180 V 4.124351 10.774099 181 V 4.127731 10.127336 182 V 4.223104 10.317832 183 V 4.288376 10.231891 184 V 4.360766 10.435641 185 V 4.379915 10.329848 186 V 4.448622 10.394584 187 V 4.509000 10.502708 188 V 4.603253 10.567452 189 V 4.870972 11.529749 Total kinetic energy from orbitals= 4.958693216182D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RB3LYP|6-31G(d)|C9H12O2|CYP15|22-Ja n-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,-1.3322676502,0.5439582354,0.0764573329|C,-1.0096929378,1.204501640 3,-1.0947265856|C,-1.0092082258,-1.5282983001,-1.0942920579|C,-1.33196 31826,-0.8674855351,0.0766929252|H,-1.7992153486,1.0836198456,0.896495 4405|H,-1.7986712545,-1.407062778,0.8969219682|C,-0.0017302912,0.61695 6805,-2.0605926188|H,-0.1728592147,1.0097942364,-3.0718783505|H,0.9954 834697,0.9781309484,-1.773688197|C,-0.0015676792,-0.9407202202,-2.0604 682566|H,-0.1728436042,-1.333762298,-3.0716522603|H,0.9957850159,-1.30 16420423,-1.7737333893|H,-1.1464010916,-2.6072806263,-1.1466161212|H,- 1.1473333676,2.2834059509,-1.1474706265|C,-2.8337775709,-0.8540819464, -2.3236420162|H,-2.5057763343,-1.5088062554,-3.119372934|C,-2.83387990 45,0.5293015889,-2.3240456326|H,-2.5058779421,1.1836840069,-3.12005297 48|O,-3.8975591637,-1.3062947247,-1.5465134357|O,-3.8978827377,0.98173 68601,-1.5473028844|C,-4.6960959929,-0.1622270835,-1.2792003735|H,-4.9 948396293,-0.1619790493,-0.2272271333|H,-5.5846999123,-0.1625310786,-1 .9352268186||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5 .920e-009|RMSF=8.516e-006|Dipole=0.0623696,-0.0000103,-0.4249867|Quadr upole=0.450729,-1.7111853,1.2604563,-0.0004911,-2.1256122,0.0006866|PG =C01 [X(C9H12O2)]||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 35 minutes 39.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:18:32 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3322676502,0.5439582354,0.0764573329 C,0,-1.0096929378,1.2045016403,-1.0947265856 C,0,-1.0092082258,-1.5282983001,-1.0942920579 C,0,-1.3319631826,-0.8674855351,0.0766929252 H,0,-1.7992153486,1.0836198456,0.8964954405 H,0,-1.7986712545,-1.407062778,0.8969219682 C,0,-0.0017302912,0.616956805,-2.0605926188 H,0,-0.1728592147,1.0097942364,-3.0718783505 H,0,0.9954834697,0.9781309484,-1.773688197 C,0,-0.0015676792,-0.9407202202,-2.0604682566 H,0,-0.1728436042,-1.333762298,-3.0716522603 H,0,0.9957850159,-1.3016420423,-1.7737333893 H,0,-1.1464010916,-2.6072806263,-1.1466161212 H,0,-1.1473333676,2.2834059509,-1.1474706265 C,0,-2.8337775709,-0.8540819464,-2.3236420162 H,0,-2.5057763343,-1.5088062554,-3.119372934 C,0,-2.8338799045,0.5293015889,-2.3240456326 H,0,-2.5058779421,1.1836840069,-3.1200529748 O,0,-3.8975591637,-1.3062947247,-1.5465134357 O,0,-3.8978827377,0.9817368601,-1.5473028844 C,0,-4.6960959929,-0.1622270835,-1.2792003735 H,0,-4.9948396293,-0.1619790493,-0.2272271333 H,0,-5.5846999123,-0.1625310786,-1.9352268186 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) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3011 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4204 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1314 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6676 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.0019 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3187 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9492 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.19 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.4769 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.6698 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.0001 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3151 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9483 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.189 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.483 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5418 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7614 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1304 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.165 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0573 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8259 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3238 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9628 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1842 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.825 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.1646 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.0585 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.9631 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1843 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3235 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.5802 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.0506 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 102.2618 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2466 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4638 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.9517 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0507 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.5808 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 102.26 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2516 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9482 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 116.463 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.833 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 105.8381 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2895 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.558 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.892 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5662 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8895 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.2856 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1553 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.0259 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 161.0109 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.4519 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.6775 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.7582 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.7525 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0007 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.1642 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.2634 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.5483 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.567 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 67.0054 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.1829 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.0981 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.6705 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.5178 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0849 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.1785 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.385 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5857 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.151 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0555 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2177 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.0456 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -63.7478 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.2871 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -161.0138 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.1555 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.4564 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.0216 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.6775 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.5311 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.1465 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.281 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.2018 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.5864 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.9861 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.5305 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.0849 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.6574 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.1633 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.1056 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.369 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.1647 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5663 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0409 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.0319 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2371 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 63.7625 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0121 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.1658 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.1799 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.1908 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.013 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.6414 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.1548 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.6674 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.013 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0119 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 101.5652 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -109.8967 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -101.5859 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0087 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 148.5294 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 109.8766 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -148.5463 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0082 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 123.8173 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -141.6018 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 10.7452 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -123.8034 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -10.7333 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 141.6163 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -17.2981 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -136.1665 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 102.1438 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 17.2938 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 136.1569 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -102.1498 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 -1.332268 0.543958 0.076457 2 6 0 -1.009693 1.204502 -1.094727 3 6 0 -1.009208 -1.528298 -1.094292 4 6 0 -1.331963 -0.867486 0.076693 5 1 0 -1.799215 1.083620 0.896495 6 1 0 -1.798671 -1.407063 0.896922 7 6 0 -0.001730 0.616957 -2.060593 8 1 0 -0.172859 1.009794 -3.071878 9 1 0 0.995483 0.978131 -1.773688 10 6 0 -0.001568 -0.940720 -2.060468 11 1 0 -0.172844 -1.333762 -3.071652 12 1 0 0.995785 -1.301642 -1.773733 13 1 0 -1.146401 -2.607281 -1.146616 14 1 0 -1.147333 2.283406 -1.147471 15 6 0 -2.833778 -0.854082 -2.323642 16 1 0 -2.505776 -1.508806 -3.119373 17 6 0 -2.833880 0.529302 -2.324046 18 1 0 -2.505878 1.183684 -3.120053 19 8 0 -3.897559 -1.306295 -1.546513 20 8 0 -3.897883 0.981737 -1.547303 21 6 0 -4.696096 -0.162227 -1.279200 22 1 0 -4.994840 -0.161979 -0.227227 23 1 0 -5.584700 -0.162531 -1.935227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.401930 2.732800 0.000000 4 C 1.411444 2.401919 1.382769 0.000000 5 H 1.087077 2.145442 3.377790 2.167305 0.000000 6 H 2.167297 3.377783 2.145433 1.087077 2.490683 7 C 2.518460 1.514627 2.559466 2.922512 3.491861 8 H 3.387218 2.155767 3.324491 3.844633 4.289344 9 H 3.004991 2.129076 3.280633 3.499603 3.866698 10 C 2.922582 2.559482 1.514623 2.518486 4.009130 11 H 3.844567 3.324355 2.155761 3.387189 4.922907 12 H 3.499896 3.280815 2.129087 3.005159 4.542205 13 H 3.385375 3.814586 1.088927 2.134902 4.268866 14 H 2.134919 1.088927 3.814577 3.385378 2.458096 15 C 3.157456 3.012521 2.301070 2.831472 3.897986 16 H 3.975462 3.701283 2.518144 3.464674 4.831884 17 C 2.831513 2.301039 3.012547 3.157580 3.427781 18 H 3.464721 2.518124 3.701159 3.975495 4.079466 19 O 3.555023 3.853308 2.931955 3.067513 4.010365 20 O 3.067675 2.931909 3.853561 3.555408 3.222877 21 C 3.694841 3.935930 3.936176 3.695027 3.831149 22 H 3.742326 4.301304 4.301615 3.742562 3.609194 23 H 4.757014 4.848289 4.848465 4.757158 4.888910 6 7 8 9 10 6 H 0.000000 7 C 4.009058 0.000000 8 H 4.922991 1.098319 0.000000 9 H 4.541873 1.098725 1.746804 0.000000 10 C 3.491878 1.557677 2.203814 2.181363 0.000000 11 H 4.289320 2.203821 2.343557 2.897335 1.098322 12 H 3.866846 2.181363 2.897179 2.279773 1.098724 13 H 2.458054 3.541374 4.211609 4.223277 2.218827 14 H 4.268881 2.218840 2.505001 2.586031 3.541374 15 C 3.427720 3.202131 3.333823 4.280502 2.845730 16 H 4.079335 3.451106 3.433381 4.500505 2.777600 17 C 3.898179 2.845727 2.805558 3.894659 3.201942 18 H 4.831997 2.777479 2.339986 3.756925 3.450708 19 O 3.222710 4.375004 4.643748 5.404820 3.946713 20 O 4.010896 3.946712 4.025036 4.898601 4.374980 21 C 3.831474 4.822320 5.004698 5.825720 4.822347 22 H 3.609631 5.375789 5.719842 6.290895 5.375870 23 H 4.889165 5.638516 5.652817 6.680271 5.638495 11 12 13 14 15 11 H 0.000000 12 H 1.746802 0.000000 13 H 2.505080 2.585910 0.000000 14 H 4.211414 4.223474 4.890687 0.000000 15 C 2.805384 3.894645 2.703023 3.751174 0.000000 16 H 2.339977 3.756940 2.635587 4.484935 1.081405 17 C 3.333322 4.280366 3.751276 2.702897 1.383384 18 H 3.432627 4.500118 4.484868 2.635548 2.212302 19 O 4.024961 4.898619 3.069422 4.539706 1.392859 20 O 4.643393 5.404912 4.540071 3.069158 2.259481 21 C 5.004517 5.825834 4.312331 4.311866 2.244494 22 H 5.719744 6.291113 4.651371 4.650813 3.089361 23 H 5.652560 6.680302 5.128080 5.127708 2.862985 16 17 18 19 20 16 H 0.000000 17 C 2.212257 0.000000 18 H 2.692490 1.081402 0.000000 19 O 2.109966 2.259510 3.257729 0.000000 20 O 3.257632 1.392885 2.109977 2.288032 0.000000 21 C 3.161805 2.244496 3.161846 1.420566 1.420450 22 H 4.046466 3.089379 4.046502 2.062523 2.062523 23 H 3.562924 2.863009 3.563040 2.075027 2.074894 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104531 1.806986 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 -0.813607 -0.705456 1.466873 2 6 0 -1.102734 -1.366370 0.287195 3 6 0 -1.102979 1.366430 0.286695 4 6 0 -0.813788 0.705988 1.466625 5 1 0 -0.370269 -1.244877 2.300068 6 1 0 -0.370595 1.245805 2.299639 7 6 0 -2.082707 -0.779070 -0.707203 8 1 0 -1.882863 -1.172265 -1.713068 9 1 0 -3.087725 -1.140064 -0.448713 10 6 0 -2.082730 0.778607 -0.707608 11 1 0 -1.882669 1.171292 -1.713632 12 1 0 -3.087816 1.139708 -0.449535 13 1 0 -0.964251 2.445383 0.237938 14 1 0 -0.963746 -2.445303 0.238758 15 6 0 0.755822 0.691646 -0.889931 16 1 0 0.450692 1.346127 -1.694907 17 6 0 0.755808 -0.691738 -0.889865 18 1 0 0.450565 -1.346363 -1.694676 19 8 0 1.797066 1.144035 -0.082954 20 8 0 1.797201 -1.143997 -0.082963 21 6 0 2.587555 -0.000008 0.207394 22 1 0 2.856197 0.000076 1.267454 23 1 0 3.494494 0.000000 -0.423042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534445 0.9990605 0.9274361 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537493994572 -1.333118129544 2.771988807253 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 -1.537493994572 -1.333118129544 2.771988807253 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 -1.537493994572 -1.333118129544 2.771988807253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537493994572 -1.333118129544 2.771988807253 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083865089321 -2.582065072771 0.542719285721 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 -2.083865089321 -2.582065072771 0.542719285721 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 -2.083865089321 -2.582065072771 0.542719285721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083865089321 -2.582065072771 0.542719285721 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084328404925 2.582178429683 0.541774108071 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 -2.084328404925 2.582178429683 0.541774108071 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 -2.084328404925 2.582178429683 0.541774108071 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084328404925 2.582178429683 0.541774108071 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537836125125 1.334124084640 2.771518817320 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 -1.537836125125 1.334124084640 2.771518817320 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 -1.537836125125 1.334124084640 2.771518817320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537836125125 1.334124084640 2.771518817320 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.699706256247 -2.352477543600 4.346497825653 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 -0.699706256247 -2.352477543600 4.346497825653 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.700323455646 2.354230570224 4.345688486010 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 -0.700323455646 2.354230570224 4.345688486010 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.935745745356 -1.472228693958 -1.336419521248 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 -3.935745745356 -1.472228693958 -1.336419521248 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 -3.935745745356 -1.472228693958 -1.336419521248 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.935745745356 -1.472228693958 -1.336419521248 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.558095852048 -2.215259084787 -3.237229994910 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 -3.558095852048 -2.215259084787 -3.237229994910 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.834955335907 -2.154409442170 -0.847944074340 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.834955335907 -2.154409442170 -0.847944074340 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.935788471960 1.471354212686 -1.337185082193 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 C10 Shell 30 SP 3 bf 85 - 88 -3.935788471960 1.471354212686 -1.337185082193 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 C10 Shell 31 SP 1 bf 89 - 92 -3.935788471960 1.471354212686 -1.337185082193 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.935788471960 1.471354212686 -1.337185082193 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.557729582734 2.213420819403 -3.238295821147 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 -3.557729582734 2.213420819403 -3.238295821147 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.835125680143 2.153736910661 -0.849497132122 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 -5.835125680143 2.153736910661 -0.849497132122 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.822171037970 4.621104463590 0.449637709362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.822171037970 4.621104463590 0.449637709362 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.821215288544 -4.620953898695 0.451187521442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.821215288544 -4.620953898695 0.451187521442 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428296813276 1.307021419424 -1.681725306718 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 C15 Shell 42 SP 3 bf 108 - 111 1.428296813276 1.307021419424 -1.681725306718 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 C15 Shell 43 SP 1 bf 112 - 115 1.428296813276 1.307021419424 -1.681725306718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428296813276 1.307021419424 -1.681725306718 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.851684148224 2.543811744045 -3.202909335563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.851684148224 2.543811744045 -3.202909335563 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.428271054275 -1.307194714442 -1.681601458311 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 C17 Shell 48 SP 3 bf 125 - 128 1.428271054275 -1.307194714442 -1.681601458311 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 C17 Shell 49 SP 1 bf 129 - 132 1.428271054275 -1.307194714442 -1.681601458311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.428271054275 -1.307194714442 -1.681601458311 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.851444034444 -2.544257608707 -3.202474217779 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 0.851444034444 -2.544257608707 -3.202474217779 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.395962593806 2.161912305571 -0.156759551741 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 3.395962593806 2.161912305571 -0.156759551741 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 3.395962593806 2.161912305571 -0.156759551741 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.395962593806 2.161912305571 -0.156759551741 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396218059664 -2.161841066080 -0.156776651822 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 3.396218059664 -2.161841066080 -0.156776651822 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 3.396218059664 -2.161841066080 -0.156776651822 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396218059664 -2.161841066080 -0.156776651822 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889770280439 -0.000015088652 0.391917379902 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 4.889770280439 -0.000015088652 0.391917379902 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 4.889770280439 -0.000015088652 0.391917379902 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889770280439 -0.000015088652 0.391917379902 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.397430534011 0.000144336248 2.395140159746 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 5.397430534011 0.000144336248 2.395140159746 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.603636644407 0.000000135459 -0.799433676632 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 6.603636644407 0.000000135459 -0.799433676632 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 649.1476709506 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: "H:\Transition structures\Exercise_2_endo_TS_B3YLP.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) = -500.490586530 A.U. after 1 cycles NFock= 1 Conv=0.34D-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= 1.78D-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. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 407 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 -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37586 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05344 1.07616 1.12041 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56393 1.58413 Alpha virt. eigenvalues -- 1.62899 1.64405 1.67979 1.73245 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85799 1.87087 1.89386 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96129 1.96313 1.98888 Alpha virt. eigenvalues -- 2.01318 2.01547 2.02323 2.05930 2.07783 Alpha virt. eigenvalues -- 2.09880 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27829 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80348 2.88872 2.89678 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01184 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 3 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 4 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00097 -0.00002 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0.01886 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00034 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01058 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00063 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 0.00421 -0.00090 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 -0.00220 0.00067 -0.00044 -0.00420 0.00001 187 2S -0.00660 0.00501 -0.00346 -0.01726 -0.00005 188 23 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 189 2S 0.00071 -0.02470 -0.00360 -0.00544 0.00050 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 0.00188 -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 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 187 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 188 23 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 189 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38990 174 2PY 0.00000 0.00000 0.00000 0.29479 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46074 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 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 -0.00195 0.03454 0.00451 0.00000 0.09809 187 2S -0.00120 0.01835 0.00137 0.00000 0.05859 188 23 H 1S -0.00180 0.03145 0.06346 0.00000 0.03569 189 2S -0.00075 0.01102 0.03861 0.00000 0.02493 176 177 178 179 180 176 3S 0.23162 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 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 0.03952 0.00465 0.00000 0.04426 -0.00138 187 2S 0.02206 0.00352 0.00000 0.03579 -0.00403 188 23 H 1S 0.04237 0.02812 0.00000 0.01373 0.00400 189 2S 0.02201 0.01756 0.00000 0.00990 0.00634 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 -0.00137 0.00799 0.00000 0.00139 0.00000 187 2S -0.00220 0.00714 0.00000 0.00042 0.00000 188 23 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 189 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11187 0.15546 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04312 0.12519 0.21158 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20001 9 3PZ 0.21534 10 4XX -0.01975 11 4YY 0.00166 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 0.60227 19 2PY 0.72574 20 2PZ 0.69716 21 3S 0.58678 22 3PX 0.33969 23 3PY 0.24543 24 3PZ 0.24619 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72573 35 2PZ 0.69720 36 3S 0.58678 37 3PX 0.33974 38 3PY 0.24542 39 3PZ 0.24616 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60695 49 2PY 0.74877 50 2PZ 0.72130 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20003 54 3PZ 0.21531 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 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99218 66 2S 0.68146 67 2PX 0.70886 68 2PY 0.68425 69 2PZ 0.71024 70 3S 0.58577 71 3PX 0.31162 72 3PY 0.27244 73 3PZ 0.30474 74 4XX 0.00442 75 4YY -0.00230 76 4ZZ 0.00462 77 4XY 0.00713 78 4XZ 0.00536 79 4YZ 0.00752 80 8 H 1S 0.53342 81 2S 0.33924 82 9 H 1S 0.52925 83 2S 0.32172 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70887 87 2PY 0.68424 88 2PZ 0.71024 89 3S 0.58577 90 3PX 0.31162 91 3PY 0.27242 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00751 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53316 104 2S 0.34212 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60645 110 2PY 0.75457 111 2PZ 0.64392 112 3S 0.48906 113 3PX 0.27377 114 3PY 0.17607 115 3PZ 0.24775 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00146 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31108 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60645 127 2PY 0.75458 128 2PZ 0.64389 129 3S 0.48907 130 3PX 0.27374 131 3PY 0.17606 132 3PZ 0.24779 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96626 145 2PZ 1.04400 146 3S 1.01133 147 3PX 0.48632 148 3PY 0.56111 149 3PZ 0.60065 150 4XX 0.00298 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 0.96627 160 2PZ 1.04403 161 3S 1.01129 162 3PX 0.48630 163 3PY 0.56109 164 3PZ 0.60067 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67629 174 2PY 0.53365 175 2PZ 0.77484 176 3S 0.44897 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28848 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54104 187 2S 0.30637 188 23 H 1S 0.54065 189 2S 0.33335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863738 0.567570 -0.040451 0.513829 0.366954 -0.050068 2 C 0.567570 4.996748 -0.023076 -0.040452 -0.049076 0.005863 3 C -0.040451 -0.023076 4.996733 0.567575 0.005862 -0.049074 4 C 0.513829 -0.040452 0.567575 4.863715 -0.050069 0.366952 5 H 0.366954 -0.049076 0.005862 -0.050069 0.612029 -0.007056 6 H -0.050068 0.005863 -0.049074 0.366952 -0.007056 0.612027 7 C -0.024797 0.371238 -0.035092 -0.030115 0.005622 -0.000116 8 H 0.003490 -0.037706 0.001630 0.000899 -0.000185 0.000016 9 H -0.005808 -0.034292 0.002204 0.001828 -0.000064 -0.000002 10 C -0.030119 -0.035087 0.371245 -0.024796 -0.000116 0.005622 11 H 0.000899 0.001628 -0.037712 0.003489 0.000016 -0.000185 12 H 0.001826 0.002206 -0.034289 -0.005805 -0.000002 -0.000064 13 H 0.007058 0.000197 0.361728 -0.038390 -0.000146 -0.007911 14 H -0.038390 0.361729 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027136 -0.005097 0.108667 -0.014279 0.000247 0.000046 16 H 0.001155 0.001567 -0.025386 -0.000242 0.000012 -0.000105 17 C -0.014275 0.108663 -0.005095 -0.027134 0.000046 0.000247 18 H -0.000241 -0.025385 0.001566 0.001155 -0.000105 0.000012 19 O 0.002497 -0.000064 -0.020443 0.001625 -0.000013 0.000455 20 O 0.001622 -0.020444 -0.000062 0.002493 0.000455 -0.000013 21 C 0.002094 0.001062 0.001062 0.002093 0.000109 0.000109 22 H -0.000026 0.000223 0.000222 -0.000027 0.000088 0.000087 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.024797 0.003490 -0.005808 -0.030119 0.000899 0.001826 2 C 0.371238 -0.037706 -0.034292 -0.035087 0.001628 0.002206 3 C -0.035092 0.001630 0.002204 0.371245 -0.037712 -0.034289 4 C -0.030115 0.000899 0.001828 -0.024796 0.003489 -0.005805 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075080 0.356913 0.368643 0.329145 -0.028742 -0.035152 8 H 0.356913 0.625240 -0.043448 -0.028744 -0.011486 0.004710 9 H 0.368643 -0.043448 0.601470 -0.035153 0.004712 -0.010679 10 C 0.329145 -0.028744 -0.035153 5.075080 0.356906 0.368643 11 H -0.028742 -0.011486 0.004712 0.356906 0.625254 -0.043451 12 H -0.035152 0.004710 -0.010679 0.368643 -0.043451 0.601472 13 H 0.005215 -0.000165 -0.000109 -0.053193 -0.001210 -0.000543 14 H -0.053191 -0.001213 -0.000541 0.005215 -0.000165 -0.000109 15 C -0.008676 0.000463 0.000388 -0.016328 -0.005289 0.002106 16 H 0.000178 -0.000510 0.000014 -0.002068 0.007914 -0.000275 17 C -0.016333 -0.005288 0.002106 -0.008676 0.000464 0.000388 18 H -0.002064 0.007911 -0.000275 0.000177 -0.000511 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 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 13 14 15 16 17 18 1 C 0.007058 -0.038390 -0.027136 0.001155 -0.014275 -0.000241 2 C 0.000197 0.361729 -0.005097 0.001567 0.108663 -0.025385 3 C 0.361728 0.000197 0.108667 -0.025386 -0.005095 0.001566 4 C -0.038390 0.007059 -0.014279 -0.000242 -0.027134 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008676 0.000178 -0.016333 -0.002064 8 H -0.000165 -0.001213 0.000463 -0.000510 -0.005288 0.007911 9 H -0.000109 -0.000541 0.000388 0.000014 0.002106 -0.000275 10 C -0.053193 0.005215 -0.016328 -0.002068 -0.008676 0.000177 11 H -0.001210 -0.000165 -0.005289 0.007914 0.000464 -0.000511 12 H -0.000543 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610156 -0.000003 -0.008923 0.000007 0.000944 -0.000045 14 H -0.000003 0.610150 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008923 0.000944 4.925844 0.363412 0.511386 -0.045549 16 H 0.000007 -0.000045 0.363412 0.566962 -0.045559 -0.000241 17 C 0.000944 -0.008926 0.511386 -0.045559 4.925854 0.363409 18 H -0.000045 0.000007 -0.045549 -0.000241 0.363409 0.566948 19 O 0.000694 -0.000014 0.232641 -0.034866 -0.040897 0.002095 20 O -0.000014 0.000695 -0.040904 0.002095 0.232648 -0.034865 21 C -0.000074 -0.000074 -0.062512 0.005511 -0.062518 0.005511 22 H 0.000003 0.000003 0.005088 -0.000316 0.005086 -0.000316 23 H 0.000000 0.000000 0.005052 0.000722 0.005054 0.000722 19 20 21 22 23 1 C 0.002497 0.001622 0.002094 -0.000026 0.000173 2 C -0.000064 -0.020444 0.001062 0.000223 -0.000104 3 C -0.020443 -0.000062 0.001062 0.000222 -0.000104 4 C 0.001625 0.002493 0.002093 -0.000027 0.000173 5 H -0.000013 0.000455 0.000109 0.000088 0.000002 6 H 0.000455 -0.000013 0.000109 0.000087 0.000002 7 C 0.000172 0.000367 0.000003 -0.000003 0.000003 8 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 -0.000003 0.000003 11 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 14 H -0.000014 0.000695 -0.000074 0.000003 0.000000 15 C 0.232641 -0.040904 -0.062512 0.005088 0.005052 16 H -0.034866 0.002095 0.005511 -0.000316 0.000722 17 C -0.040897 0.232648 -0.062518 0.005086 0.005054 18 H 0.002095 -0.034865 0.005511 -0.000316 0.000722 19 O 8.198902 -0.046031 0.265657 -0.034071 -0.050472 20 O -0.046031 8.198863 0.265697 -0.034072 -0.050492 21 C 0.265657 0.265697 4.653401 0.370050 0.344917 22 H -0.034071 -0.034072 0.370050 0.603039 -0.067639 23 H -0.050472 -0.050492 0.344917 -0.067639 0.685989 Mulliken charges: 1 1 C -0.101593 2 C -0.147907 3 C -0.147907 4 C -0.101579 5 H 0.123302 6 H 0.123303 7 C -0.278298 8 H 0.127346 9 H 0.149029 10 C -0.278294 11 H 0.127344 12 H 0.149026 13 H 0.124723 14 H 0.124729 15 C 0.078407 16 H 0.160064 17 C 0.078405 18 H 0.160071 19 O -0.478347 20 O -0.478323 21 C 0.207917 22 H 0.152583 23 H 0.125998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021708 2 C -0.023178 3 C -0.023184 4 C 0.021724 7 C -0.001922 10 C -0.001924 15 C 0.238471 17 C 0.238476 19 O -0.478347 20 O -0.478323 21 C 0.486498 APT charges: 1 1 C -0.068054 2 C 0.096342 3 C 0.096345 4 C -0.068024 5 H 0.007989 6 H 0.007991 7 C 0.094290 8 H -0.045911 9 H -0.051916 10 C 0.094290 11 H -0.045914 12 H -0.051913 13 H -0.023348 14 H -0.023335 15 C 0.311491 16 H 0.010266 17 C 0.311522 18 H 0.010294 19 O -0.647081 20 O -0.647160 21 C 0.812970 22 H -0.052722 23 H -0.128411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060065 2 C 0.073007 3 C 0.072997 4 C -0.060033 7 C -0.003536 10 C -0.003537 15 C 0.321757 17 C 0.321816 19 O -0.647081 20 O -0.647160 21 C 0.631837 Electronic spatial extent (au): = 1485.1586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0003 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5568 YY= -66.3026 ZZ= -62.1437 XY= 0.0001 XZ= 2.8234 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3016 ZZ= 1.8574 XY= 0.0001 XZ= 2.8234 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7725 YYY= -0.0007 ZZZ= -0.9011 XYY= -4.0791 XXY= 0.0003 XXZ= 0.4497 XZZ= 11.0202 YZZ= 0.0006 YYZ= -2.8066 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8943 YYYY= -453.5154 ZZZZ= -374.8156 XXXY= 0.0022 XXXZ= 18.8638 YYYX= -0.0030 YYYZ= 0.0017 ZZZX= 10.3963 ZZZY= 0.0018 XXYY= -281.2203 XXZZ= -255.2247 YYZZ= -134.4995 XXYZ= -0.0018 YYXZ= 1.1857 ZZXY= 0.0006 N-N= 6.491476709506D+02 E-N=-2.463403228857D+03 KE= 4.958693224802D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026202 2 O -19.168139 29.026417 3 O -10.286016 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185786 15.881677 7 O -10.185615 15.887773 8 O -10.184998 15.891294 9 O -10.184983 15.885117 10 O -10.169180 15.876564 11 O -10.168691 15.886139 12 O -1.102113 2.290451 13 O -1.006398 2.783789 14 O -0.830583 1.393777 15 O -0.761098 1.732938 16 O -0.735991 1.473509 17 O -0.729961 1.511911 18 O -0.641461 1.871414 19 O -0.607844 1.695482 20 O -0.606734 1.506387 21 O -0.585295 1.405897 22 O -0.528808 1.344220 23 O -0.500672 1.235719 24 O -0.494694 0.988499 25 O -0.470844 1.372468 26 O -0.453090 1.129706 27 O -0.451446 1.558083 28 O -0.439888 1.455732 29 O -0.408473 1.373771 30 O -0.397521 1.222885 31 O -0.388480 1.335039 32 O -0.379522 1.738368 33 O -0.362687 1.577666 34 O -0.351209 2.029603 35 O -0.345824 1.372066 36 O -0.328481 2.079946 37 O -0.322521 1.475271 38 O -0.317248 1.376121 39 O -0.274645 1.485747 40 O -0.196483 1.364444 41 O -0.190528 1.731213 42 V -0.004622 1.485904 43 V 0.015429 1.609477 44 V 0.081002 0.915255 45 V 0.109309 1.687669 46 V 0.112677 1.183820 47 V 0.119659 0.934099 48 V 0.130577 1.027795 49 V 0.133830 1.168475 50 V 0.145674 1.769658 51 V 0.154504 1.476377 52 V 0.169647 1.340636 53 V 0.171646 1.166259 54 V 0.175196 1.480379 55 V 0.180019 1.673608 56 V 0.197232 1.280051 57 V 0.202999 1.210232 58 V 0.212527 2.247562 59 V 0.242899 1.377403 60 V 0.243181 1.426373 61 V 0.247891 1.298387 62 V 0.305767 1.659870 63 V 0.317432 1.461575 64 V 0.328661 1.784579 65 V 0.375856 2.420412 66 V 0.435524 1.974881 67 V 0.470779 1.836105 68 V 0.482678 1.849456 69 V 0.487323 1.723613 70 V 0.505740 1.943824 71 V 0.530413 2.087917 72 V 0.534108 2.109837 73 V 0.546826 2.682771 74 V 0.570173 2.010549 75 V 0.573646 2.105198 76 V 0.582498 1.893080 77 V 0.582922 2.333035 78 V 0.605968 2.037520 79 V 0.626456 1.941519 80 V 0.646683 2.544745 81 V 0.651714 2.585690 82 V 0.680280 2.396430 83 V 0.691759 2.207347 84 V 0.725479 2.419989 85 V 0.738153 2.502939 86 V 0.747072 2.102178 87 V 0.763054 2.595500 88 V 0.804863 2.689996 89 V 0.813010 2.493224 90 V 0.824743 2.636391 91 V 0.835672 2.550286 92 V 0.847829 2.543998 93 V 0.849113 2.717494 94 V 0.859136 2.467450 95 V 0.866606 2.758955 96 V 0.882318 2.477224 97 V 0.888053 2.763378 98 V 0.891083 2.716574 99 V 0.897255 2.421000 100 V 0.904020 2.640314 101 V 0.919494 2.645948 102 V 0.950563 2.581715 103 V 0.962272 2.723165 104 V 0.973373 2.502482 105 V 0.985595 2.702185 106 V 1.011338 2.626667 107 V 1.053437 2.444060 108 V 1.076155 2.863340 109 V 1.120405 2.670429 110 V 1.129687 2.448584 111 V 1.140317 2.491322 112 V 1.148129 2.912291 113 V 1.199614 2.731554 114 V 1.202990 2.410005 115 V 1.251526 2.443007 116 V 1.289966 2.615406 117 V 1.314296 3.087683 118 V 1.329343 2.513795 119 V 1.399907 2.550930 120 V 1.415032 2.593769 121 V 1.441392 2.613889 122 V 1.462968 2.614734 123 V 1.486728 2.665778 124 V 1.533130 2.751258 125 V 1.563927 2.815446 126 V 1.584134 2.784688 127 V 1.628986 2.826417 128 V 1.644051 2.794714 129 V 1.679795 2.874976 130 V 1.732451 2.883987 131 V 1.746842 2.873346 132 V 1.759792 3.108715 133 V 1.792186 3.008115 134 V 1.857989 3.081129 135 V 1.870873 3.167666 136 V 1.893857 3.375145 137 V 1.898623 3.265935 138 V 1.944165 3.272803 139 V 1.961288 3.453981 140 V 1.963133 3.440141 141 V 1.988876 3.731063 142 V 2.013182 3.677431 143 V 2.015467 3.676712 144 V 2.023229 3.500481 145 V 2.059301 3.569091 146 V 2.077826 3.498426 147 V 2.098800 3.469681 148 V 2.113554 3.535517 149 V 2.181177 3.674539 150 V 2.183675 3.631453 151 V 2.237862 3.551335 152 V 2.261900 3.625801 153 V 2.278291 3.581131 154 V 2.279645 3.534002 155 V 2.316290 3.724535 156 V 2.318619 3.591506 157 V 2.372403 3.754119 158 V 2.414594 3.847206 159 V 2.448614 3.809461 160 V 2.459905 3.794888 161 V 2.464052 3.874345 162 V 2.482324 3.840140 163 V 2.510896 4.035248 164 V 2.550377 3.953483 165 V 2.590757 4.382746 166 V 2.633652 4.414838 167 V 2.648756 4.252932 168 V 2.674125 4.230524 169 V 2.691910 4.389543 170 V 2.701525 4.314770 171 V 2.754784 4.306962 172 V 2.767562 4.287505 173 V 2.803480 4.638624 174 V 2.888724 4.501903 175 V 2.896776 4.660147 176 V 2.943393 4.756893 177 V 3.132758 4.935353 178 V 3.137583 4.878517 179 V 4.011837 10.923787 180 V 4.124351 10.774099 181 V 4.127731 10.127336 182 V 4.223104 10.317832 183 V 4.288376 10.231891 184 V 4.360766 10.435641 185 V 4.379915 10.329848 186 V 4.448622 10.394584 187 V 4.509000 10.502708 188 V 4.603252 10.567452 189 V 4.870972 11.529749 Total kinetic energy from orbitals= 4.958693224802D+02 Exact polarizability: 113.354 -0.002 96.187 -1.770 0.000 95.221 Approx polarizability: 162.470 -0.007 175.999 -16.888 -0.001 166.126 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 --- -520.8901 -6.5008 -4.7427 -4.5469 0.0005 0.0008 Low frequencies --- 0.0008 65.8855 111.2743 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1826702 6.7639674 5.4418301 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 -- -520.8901 65.8745 111.2735 Red. masses -- 7.0572 3.4210 2.2881 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5109 0.3414 1.2838 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 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 8 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 9 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 10 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 11 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 13 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 14 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 15 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 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 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 23 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8653 162.6258 167.7194 Red. masses -- 4.4035 2.6029 4.6537 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0367 1.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.04 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 0.03 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 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 8 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 9 1 0.20 -0.18 -0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 10 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 11 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 13 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 14 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 15 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 17 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 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 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 7 8 9 A A A Frequencies -- 232.5473 264.5691 391.1518 Red. masses -- 4.1712 4.1080 3.2720 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7801 3.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -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 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 7 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 8 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 9 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 10 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 13 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 14 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 16 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 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 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 10 11 12 A A A Frequencies -- 527.5360 549.2834 582.5758 Red. masses -- 3.2823 5.4810 3.8359 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0234 0.0083 1.1314 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 -0.02 5 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 6 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 7 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 8 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 9 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 10 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 11 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 12 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 13 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 14 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 15 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 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 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 597.3769 700.9902 744.6297 Red. masses -- 5.4915 1.1696 6.5783 Frc consts -- 1.1546 0.3386 2.1490 IR Inten -- 2.4051 19.8485 1.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 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 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 8 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 9 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 10 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 11 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 12 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 13 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 14 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 16 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 18 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 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 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1936 817.5810 818.3812 Red. masses -- 1.1467 1.6037 1.5529 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4356 0.9207 26.6306 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 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 8 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 9 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 10 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 11 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 12 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 13 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 14 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 15 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 16 1 0.38 -0.18 -0.33 0.01 0.02 -0.05 -0.40 0.20 0.48 17 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 18 1 0.38 0.18 -0.33 -0.01 0.02 0.05 0.40 0.20 -0.48 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 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5883 849.3865 866.8150 Red. masses -- 1.9913 1.6198 3.8476 Frc consts -- 0.8231 0.6885 1.7033 IR Inten -- 0.6353 1.7957 11.9678 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 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 6 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 7 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 8 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 9 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 10 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 11 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 12 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 13 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 14 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 16 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8731 961.4612 961.7340 Red. masses -- 2.1420 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9600 IR Inten -- 0.6576 0.1781 0.8006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 2 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 5 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 6 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 7 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 8 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 9 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 10 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 11 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 13 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 14 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 16 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.01 -0.01 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 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 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1416 1008.1357 1016.8991 Red. masses -- 3.5427 1.7772 5.8215 Frc consts -- 1.9726 1.0642 3.5468 IR Inten -- 62.0182 6.3572 2.3053 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 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 8 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 9 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 10 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 11 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 12 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 13 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 14 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 15 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 16 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 17 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 18 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.22 0.12 0.13 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 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 -0.16 23 1 0.00 -0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.20 28 29 30 A A A Frequencies -- 1024.9354 1051.8560 1072.3496 Red. masses -- 2.8543 2.0157 1.8903 Frc consts -- 1.7666 1.3140 1.2807 IR Inten -- 4.6091 5.3955 82.6205 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 -0.14 -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 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 8 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 9 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 10 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 11 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 12 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 13 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 14 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 16 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 18 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 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 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 23 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 31 32 33 A A A Frequencies -- 1080.1796 1111.3632 1163.9832 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0757 1.2707 1.2020 IR Inten -- 1.4158 4.7945 9.4607 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 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 8 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 9 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 10 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 12 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 13 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 14 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 15 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 16 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 18 1 -0.60 -0.07 0.08 -0.05 0.08 -0.02 0.07 -0.13 0.07 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 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6554 1191.3293 1198.8324 Red. masses -- 1.1794 1.1627 1.9766 Frc consts -- 0.9802 0.9723 1.6737 IR Inten -- 65.4239 0.0073 235.4503 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 0.13 6 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 7 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 9 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 10 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 12 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 13 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 14 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 15 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 16 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 17 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 18 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 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 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 23 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 37 38 39 A A A Frequencies -- 1212.5995 1233.9229 1290.5908 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3227 4.8152 3.6961 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 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 8 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 9 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 10 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 11 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 12 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 13 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 15 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 16 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 17 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 18 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 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 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 40 41 42 A A A Frequencies -- 1305.0046 1324.0173 1370.2906 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9946 1.4646 IR Inten -- 0.5259 9.8503 0.9090 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 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 8 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 9 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 10 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 11 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 12 1 0.02 0.06 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 13 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 14 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 15 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 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 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1444 1459.6263 1461.2709 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5778 IR Inten -- 2.7879 5.4397 58.7074 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 0.12 -0.08 7 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 8 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 9 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 10 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 12 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 13 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 14 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 15 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 0.07 0.23 0.01 16 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.18 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.41 0.16 -0.17 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 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 46 47 48 A A A Frequencies -- 1483.5639 1518.1609 1539.0066 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6963 IR Inten -- 9.6963 0.8048 9.8849 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 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 8 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 9 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 10 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 11 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 12 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 13 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 14 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 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 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9745 1573.4588 1613.1556 Red. masses -- 2.6884 1.2358 3.8026 Frc consts -- 3.8992 1.8027 5.8302 IR Inten -- 18.6604 1.1785 1.7835 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 -0.02 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.03 8 1 0.31 0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 9 1 0.06 0.04 0.26 0.01 0.00 0.06 0.03 0.05 0.13 10 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 11 1 0.31 -0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 12 1 0.06 -0.04 0.26 0.01 0.00 0.06 -0.03 0.05 -0.13 13 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 -0.24 14 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 0.24 15 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 16 1 0.08 0.05 0.13 0.04 0.02 0.04 0.02 -0.01 -0.02 17 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 18 1 0.08 -0.05 0.13 0.04 -0.02 0.04 -0.02 -0.01 0.02 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 0.38 0.00 -0.12 -0.66 0.00 0.19 0.00 0.00 0.00 23 1 0.23 0.00 0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6842 3016.5017 3032.3289 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.7107 36.2114 76.4932 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 0.04 0.03 0.02 -0.03 -0.03 -0.02 8 1 0.00 0.00 -0.01 0.09 -0.13 -0.36 -0.10 0.15 0.41 9 1 -0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 10 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 11 1 0.00 0.00 -0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.43 12 1 -0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 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 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.4211 3058.2850 3111.4977 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7343 54.7747 40.9641 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 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 8 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 9 1 -0.35 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 10 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 11 1 0.11 0.20 -0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 12 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3550 3163.3316 3182.8109 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0095 2.4053 29.6784 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 0.11 -0.16 0.26 -0.31 0.49 6 1 -0.13 -0.16 -0.24 -0.08 -0.10 -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 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.09 0.62 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 14 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 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 0.00 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 -- 3198.6430 3240.2322 3259.6165 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2835 0.3587 8.2287 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 0.52 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.876371806.438361945.94676 X 0.99964 0.00001 0.02683 Y -0.00001 1.00000 0.00000 Z -0.02683 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): 1.95344 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.7 (Joules/Mol) 121.38807 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 160.10 189.72 233.98 241.31 (Kelvin) 334.58 380.66 562.78 759.01 790.30 838.20 859.49 1008.57 1071.35 1123.96 1176.32 1177.47 1205.10 1222.08 1247.15 1332.12 1383.33 1383.72 1398.69 1450.48 1463.09 1474.65 1513.38 1542.87 1554.14 1599.00 1674.71 1708.77 1714.06 1724.85 1744.66 1775.34 1856.87 1877.61 1904.96 1971.54 2021.69 2100.07 2102.44 2134.51 2184.29 2214.28 2257.40 2263.85 2320.97 4268.39 4340.07 4362.84 4364.41 4400.18 4476.75 4547.04 4551.32 4579.35 4602.13 4661.97 4689.86 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= 0.158439 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.097 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 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 0.132796D-72 -72.876814 -167.805066 Total V=0 0.126226D+17 16.101150 37.074269 Vib (Bot) 0.279239D-86 -86.554024 -199.298006 Vib (Bot) 1 0.313254D+01 0.495897 1.141845 Vib (Bot) 2 0.184011D+01 0.264845 0.609828 Vib (Bot) 3 0.154528D+01 0.189009 0.435208 Vib (Bot) 4 0.124212D+01 0.094164 0.216822 Vib (Bot) 5 0.120245D+01 0.080069 0.184365 Vib (Bot) 6 0.846012D+00 -0.072623 -0.167221 Vib (Bot) 7 0.732482D+00 -0.135203 -0.311316 Vib (Bot) 8 0.458602D+00 -0.338564 -0.779572 Vib (Bot) 9 0.303857D+00 -0.517330 -1.191197 Vib (Bot) 10 0.285901D+00 -0.543785 -1.252111 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343652 Vib (Bot) 12 0.250633D+00 -0.600961 -1.383765 Vib (V=0) 0.265424D+03 2.423941 5.581329 Vib (V=0) 1 0.367220D+01 0.564926 1.300790 Vib (V=0) 2 0.240684D+01 0.381446 0.878313 Vib (V=0) 3 0.212416D+01 0.327188 0.753378 Vib (V=0) 4 0.183898D+01 0.264577 0.609211 Vib (V=0) 5 0.180227D+01 0.255819 0.589045 Vib (V=0) 6 0.148272D+01 0.171059 0.393878 Vib (V=0) 7 0.138687D+01 0.142034 0.327046 Vib (V=0) 8 0.117847D+01 0.071317 0.164213 Vib (V=0) 9 0.108509D+01 0.035465 0.081662 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645105D+06 5.809630 13.377168 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001657 -0.000000944 -0.000002300 2 6 0.000001602 -0.000000943 0.000000615 3 6 0.000005292 0.000000036 0.000007272 4 6 -0.000002536 0.000001300 -0.000003118 5 1 0.000000660 -0.000000497 -0.000000238 6 1 0.000001118 -0.000000051 0.000000189 7 6 0.000002306 -0.000005041 -0.000002287 8 1 -0.000000838 -0.000000987 -0.000001693 9 1 -0.000000159 -0.000000981 -0.000001758 10 6 0.000000075 0.000007422 -0.000002617 11 1 -0.000000841 0.000000675 -0.000001276 12 1 0.000000107 0.000001097 -0.000001740 13 1 -0.000001172 0.000000155 -0.000001328 14 1 0.000001534 -0.000000066 0.000001654 15 6 0.000003404 -0.000012791 -0.000005889 16 1 0.000001868 -0.000002148 0.000003060 17 6 -0.000017611 0.000002349 0.000013727 18 1 -0.000004556 -0.000001583 -0.000001244 19 8 -0.000018932 0.000015113 -0.000004150 20 8 0.000020024 0.000038219 0.000000402 21 6 0.000003405 -0.000037824 0.000000817 22 1 0.000004466 0.000004712 0.000000543 23 1 -0.000000874 -0.000007222 0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038219 RMS 0.000008510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027468 RMS 0.000003719 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 --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19477 Eigenvalues --- 0.24538 0.25587 0.26776 0.27963 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43452 0.44316 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56944 0.56943 0.17310 -0.17306 -0.15257 D76 D1 D29 D35 D13 1 0.15253 0.12040 -0.12040 0.11464 -0.11464 Angle between quadratic step and forces= 78.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016968 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34833 0.00000 0.00000 0.00000 0.00000 4.34833 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94358 -0.00001 0.00000 -0.00003 -0.00003 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61422 0.00001 0.00000 0.00003 0.00003 2.61425 R19 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63217 -0.00001 0.00000 -0.00005 -0.00005 2.63212 R22 2.68448 -0.00002 0.00000 -0.00008 -0.00008 2.68440 R23 2.68426 0.00003 0.00000 0.00014 0.00014 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A5 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A6 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A7 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A8 1.64393 0.00000 0.00000 0.00001 0.00001 1.64393 A9 1.73620 0.00000 0.00000 0.00006 0.00006 1.73626 A10 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A12 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A13 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A14 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A15 1.73631 0.00000 0.00000 -0.00004 -0.00004 1.73626 A16 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A26 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A28 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A29 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.54602 0.00000 0.00000 0.00004 0.00004 1.54605 A32 1.86839 0.00000 0.00000 0.00000 0.00000 1.86838 A33 1.78481 0.00000 0.00000 0.00003 0.00003 1.78483 A34 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A35 2.03268 0.00000 0.00000 -0.00004 -0.00004 2.03264 A36 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A37 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A38 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A39 1.78477 0.00000 0.00000 0.00006 0.00006 1.78483 A40 2.22096 0.00000 0.00000 -0.00007 -0.00007 2.22089 A41 1.90150 0.00001 0.00000 0.00005 0.00005 1.90156 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.84713 0.00000 0.00000 0.00008 0.00008 1.84721 A44 1.84722 -0.00002 0.00000 -0.00001 -0.00001 1.84721 A45 1.87255 0.00001 0.00000 0.00005 0.00005 1.87260 A46 1.91215 0.00000 0.00000 0.00005 0.00005 1.91220 A47 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A48 1.91229 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A49 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D2 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D3 1.15237 0.00000 0.00000 -0.00003 -0.00003 1.15234 D4 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D5 0.09515 0.00000 0.00000 0.00005 0.00005 0.09520 D6 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 -2.89303 0.00000 0.00000 0.00004 0.00004 -2.89298 D9 2.89293 0.00000 0.00000 0.00006 0.00006 2.89298 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.72558 0.00000 0.00000 -0.00016 -0.00016 2.72542 D12 -1.55794 0.00000 0.00000 -0.00015 -0.00015 -1.55809 D13 0.55062 0.00000 0.00000 -0.00015 -0.00015 0.55047 D14 -0.83020 0.00000 0.00000 -0.00019 -0.00019 -0.83039 D15 1.16947 0.00000 0.00000 -0.00019 -0.00019 1.16928 D16 -3.00516 0.00000 0.00000 -0.00018 -0.00018 -3.00534 D17 0.96164 0.00000 0.00000 -0.00012 -0.00012 0.96153 D18 2.96131 0.00000 0.00000 -0.00011 -0.00011 2.96120 D19 -1.21331 0.00000 0.00000 -0.00011 -0.00011 -1.21342 D20 -0.99632 0.00000 0.00000 -0.00019 -0.00019 -0.99651 D21 3.03999 0.00000 0.00000 -0.00012 -0.00012 3.03987 D22 1.00156 0.00000 0.00000 -0.00011 -0.00011 1.00145 D23 1.12723 0.00000 0.00000 -0.00017 -0.00017 1.12706 D24 -1.11965 0.00000 0.00000 -0.00010 -0.00010 -1.11975 D25 3.12511 0.00000 0.00000 -0.00009 -0.00009 3.12502 D26 -3.11049 0.00000 0.00000 -0.00017 -0.00017 -3.11066 D27 0.92582 0.00000 0.00000 -0.00010 -0.00010 0.92572 D28 -1.11261 0.00000 0.00000 -0.00009 -0.00009 -1.11270 D29 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D30 -2.81022 0.00000 0.00000 0.00004 0.00004 -2.81018 D31 -2.98723 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D32 -0.09523 0.00000 0.00000 0.00003 0.00003 -0.09520 D33 -1.15229 0.00000 0.00000 -0.00005 -0.00005 -1.15235 D34 1.73970 0.00000 0.00000 -0.00001 -0.00001 1.73970 D35 -0.55032 0.00000 0.00000 -0.00016 -0.00016 -0.55048 D36 -2.72527 0.00000 0.00000 -0.00016 -0.00016 -2.72543 D37 1.55825 0.00000 0.00000 -0.00016 -0.00016 1.55809 D38 3.00549 0.00000 0.00000 -0.00015 -0.00015 3.00534 D39 0.83054 0.00000 0.00000 -0.00015 -0.00015 0.83039 D40 -1.16913 0.00000 0.00000 -0.00015 -0.00015 -1.16928 D41 1.21354 0.00000 0.00000 -0.00012 -0.00012 1.21342 D42 -0.96141 0.00000 0.00000 -0.00012 -0.00012 -0.96153 D43 -2.96108 0.00000 0.00000 -0.00012 -0.00012 -2.96120 D44 -3.03972 0.00000 0.00000 -0.00014 -0.00014 -3.03987 D45 0.99668 0.00000 0.00000 -0.00017 -0.00017 0.99651 D46 -1.00128 0.00000 0.00000 -0.00017 -0.00017 -1.00145 D47 1.11989 0.00000 0.00000 -0.00014 -0.00014 1.11975 D48 -1.12690 0.00000 0.00000 -0.00016 -0.00016 -1.12706 D49 -3.12485 0.00000 0.00000 -0.00016 -0.00016 -3.12502 D50 -0.92558 0.00000 0.00000 -0.00014 -0.00014 -0.92572 D51 3.11082 0.00000 0.00000 -0.00017 -0.00017 3.11066 D52 1.11287 0.00000 0.00000 -0.00017 -0.00017 1.11270 D53 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D54 2.16710 0.00000 0.00000 0.00022 0.00022 2.16732 D55 -2.09753 0.00000 0.00000 0.00022 0.00022 -2.09732 D56 -2.16754 0.00000 0.00000 0.00022 0.00022 -2.16731 D57 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D58 2.01832 0.00000 0.00000 0.00023 0.00023 2.01855 D59 2.09710 0.00000 0.00000 0.00022 0.00022 2.09732 D60 -2.01878 0.00000 0.00000 0.00023 0.00023 -2.01855 D61 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D62 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D63 1.77265 0.00000 0.00000 0.00020 0.00020 1.77285 D64 -1.91806 0.00000 0.00000 0.00012 0.00012 -1.91794 D65 -1.77301 0.00000 0.00000 0.00016 0.00016 -1.77285 D66 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D67 2.59233 0.00000 0.00000 0.00007 0.00007 2.59239 D68 1.91771 0.00000 0.00000 0.00023 0.00023 1.91794 D69 -2.59262 0.00000 0.00000 0.00023 0.00023 -2.59240 D70 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00000 D71 2.16102 0.00000 0.00000 -0.00037 -0.00037 2.16065 D72 -2.47142 0.00000 0.00000 -0.00032 -0.00032 -2.47174 D73 0.18754 0.00000 0.00000 -0.00037 -0.00037 0.18717 D74 -2.16078 0.00000 0.00000 0.00012 0.00012 -2.16065 D75 -0.18733 0.00000 0.00000 0.00016 0.00016 -0.18717 D76 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D77 -0.30191 0.00000 0.00000 0.00047 0.00047 -0.30144 D78 -2.37655 0.00000 0.00000 0.00052 0.00052 -2.37604 D79 1.78275 0.00001 0.00000 0.00050 0.00050 1.78325 D80 0.30183 0.00000 0.00000 -0.00039 -0.00039 0.30144 D81 2.37639 0.00000 0.00000 -0.00035 -0.00035 2.37604 D82 -1.78285 0.00000 0.00000 -0.00040 -0.00040 -1.78325 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000857 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.277086D-09 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) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4204 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1314 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6676 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0019 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3187 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9492 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.19 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4769 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6698 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0001 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3151 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9483 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.189 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.483 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5418 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7614 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1304 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.165 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0573 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8259 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3238 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9628 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1842 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.825 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1646 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0585 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9631 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1843 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3235 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5802 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0506 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2618 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2466 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4638 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9517 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0507 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5808 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.26 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2516 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9482 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.463 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.833 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8381 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2895 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.558 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.892 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5662 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8895 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2856 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1553 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0259 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0109 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4519 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6775 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7582 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7525 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1642 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2634 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5483 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.567 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 67.0054 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1829 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0981 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6705 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5178 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0849 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1785 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.385 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5857 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.151 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0555 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2177 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0456 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7478 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2871 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0138 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1555 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4564 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0216 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.6775 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5311 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1465 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.281 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.2018 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5864 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9861 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5305 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0849 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6574 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1633 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.1056 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.369 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1647 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5663 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0409 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0319 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2371 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7625 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0121 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.1658 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1799 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1908 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.013 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.6414 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.1548 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6674 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.013 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0119 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5652 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8967 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.5859 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0087 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5294 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.8766 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5463 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0082 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.8173 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6018 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7452 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8034 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7333 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.6163 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2981 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -136.1665 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 102.1438 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2938 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 136.1569 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -102.1498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C9H12O2|CYP15|22-J an-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.3322676502,0.5439582354,0.076 4573329|C,-1.0096929378,1.2045016403,-1.0947265856|C,-1.0092082258,-1. 5282983001,-1.0942920579|C,-1.3319631826,-0.8674855351,0.0766929252|H, -1.7992153486,1.0836198456,0.8964954405|H,-1.7986712545,-1.407062778,0 .8969219682|C,-0.0017302912,0.616956805,-2.0605926188|H,-0.1728592147, 1.0097942364,-3.0718783505|H,0.9954834697,0.9781309484,-1.773688197|C, -0.0015676792,-0.9407202202,-2.0604682566|H,-0.1728436042,-1.333762298 ,-3.0716522603|H,0.9957850159,-1.3016420423,-1.7737333893|H,-1.1464010 916,-2.6072806263,-1.1466161212|H,-1.1473333676,2.2834059509,-1.147470 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22,-0.00000136|||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 10 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:29:23 2018.